(1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide

C54H54F2N20O4 — CID 146665752

IUPAC(1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C2=CC[C@@H](C(=O)N(C(N)=O)[C@@H](C)c3ccc(-n4cc(F)c(Cc5cc(Nc6cc(C)nc(C7=CC[C@]8(CC7)NC(=O)N([C@@H](C)c7ccc(-n9cc(F)cn9)nc7)C8=O)n6)n[nH]5)n4)nc3)CC2)n1
InChIInChI=1S/C54H54F2N20O4/c1-28-18-42(63-44-20-30(3)68-70-44)65-48(61-28)33-6-8-35(9-7-33)50(77)75(52(57)79)31(4)36-11-13-47(59-23-36)74-27-40(56)41(72-74)21-39-22-45(71-69-39)64-43-19-29(2)62-49(66-43)34-14-16-54(17-15-34)51(78)76(53(80)67-54)32(5)37-10-12-46(58-24-37)73-26-38(55)25-60-73/h6,10-14,18-20,22-27,31-32,35H,7-9,15-17,21H2,1-5H3,(H2,57,79)(H,67,80)(H2,61,63,65,68,70)(H2,62,64,66,69,71)/t31-,32-,35+,54+/m0/s1
InChIKeyUMWCALPDSQISBC-BSQYAEKOSA-N
MW1085.16 g/mol
LogP7.63
Rot. Bonds15

About (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide

(1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 146665752) has the molecular formula C54H54F2N20O4 and a molecular weight of 1085.16 g/mol. Its IUPAC name is (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide
PubChem CID146665752
Molecular FormulaC54H54F2N20O4
Molecular Weight1085.16 g/mol
Exact Mass1084.46
IUPAC Name(1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C2=CC[C@@H](C(=O)N(C(N)=O)[C@@H](C)c3ccc(-n4cc(F)c(Cc5cc(Nc6cc(C)nc(C7=CC[C@]8(CC7)NC(=O)N([C@@H](C)c7ccc(-n9cc(F)cn9)nc7)C8=O)n6)n[nH]5)n4)nc3)CC2)n1
InChIInChI=1S/C54H54F2N20O4/c1-28-18-42(63-44-20-30(3)68-70-44)65-48(61-28)33-6-8-35(9-7-33)50(77)75(52(57)79)31(4)36-11-13-47(59-23-36)74-27-40(56)41(72-74)21-39-22-45(71-69-39)64-43-19-29(2)62-49(66-43)34-14-16-54(17-15-34)51(78)76(53(80)67-54)32(5)37-10-12-46(58-24-37)73-26-38(55)25-60-73/h6,10-14,18-20,22-27,31-32,35H,7-9,15-17,21H2,1-5H3,(H2,57,79)(H,67,80)(H2,61,63,65,68,70)(H2,62,64,66,69,71)/t31-,32-,35+,54+/m0/s1
InChIKeyUMWCALPDSQISBC-BSQYAEKOSA-N
XLogP7.63
TPSA307.21 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001085.16
LogP ≤ 57.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide (CID 146665752) is (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide is Cc1cc(Nc2cc(C)[nH]n2)nc(C2=CC[C@@H](C(=O)N(C(N)=O)[C@@H](C)c3ccc(-n4cc(F)c(Cc5cc(Nc6cc(C)nc(C7=CC[C@]8(CC7)NC(=O)N([C@@H](C)c7ccc(-n9cc(F)cn9)nc7)C8=O)n6)n[nH]5)n4)nc3)CC2)n1.
What is the InChIKey of (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is UMWCALPDSQISBC-BSQYAEKOSA-N. The full InChI is InChI=1S/C54H54F2N20O4/c1-28-18-42(63-44-20-30(3)68-70-44)65-48(61-28)33-6-8-35(9-7-33)50(77)75(52(57)79)31(4)36-11-13-47(59-23-36)74-27-40(56)41(72-74)21-39-22-45(71-69-39)64-43-19-29(2)62-49(66-43)34-14-16-54(17-15-34)51(78)76(53(80)67-54)32(5)37-10-12-46(58-24-37)73-26-38(55)25-60-73/h6,10-14,18-20,22-27,31-32,35H,7-9,15-17,21H2,1-5H3,(H2,57,79)(H,67,80)(H2,61,63,65,68,70)(H2,62,64,66,69,71)/t31-,32-,35+,54+/m0/s1.
What are the key properties of (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide?
(1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 1085.16 g/mol, XLogP of 7.63, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-carbamoyl-N-[(1S)-1-[6-[4-fluoro-3-[[3-[[2-[(5S)-3-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]dec-7-en-8-yl]-6-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methyl]pyrazol-1-yl]-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 146665752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).