N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide

C45H53F2N11O9 — CID 146178917

IUPACN-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(c3cnc(C(=O)N[C@H](C(=O)Nc4ccn([C@@H]5C[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)C(C)C)cn3)CC2)cc1
InChIInChI=1S/C45H53F2N11O9/c1-6-48-43(65)40-55-54-39(30-18-29(23(2)3)32(60)19-33(30)61)58(40)26-7-9-27(10-8-26)67-28-11-14-56(15-12-28)36-21-49-31(20-50-36)41(63)53-37(24(4)5)42(64)51-35-13-16-57(44(66)52-35)34-17-25(22-59)38(62)45(34,46)47/h7-10,13,16,18-21,23-25,28,34,37-38,59-62H,6,11-12,14-15,17,22H2,1-5H3,(H,48,65)(H,53,63)(H,51,52,64,66)/t25-,34-,37+,38-/m1/s1
InChIKeyWJVSSEAGSLDKEX-CECXBFJCSA-N
MW929.98 g/mol
LogP3.56
Rot. Bonds15

About N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 146178917) has the molecular formula C45H53F2N11O9 and a molecular weight of 929.98 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID146178917
Molecular FormulaC45H53F2N11O9
Molecular Weight929.98 g/mol
Exact Mass929.40
IUPAC NameN-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(c3cnc(C(=O)N[C@H](C(=O)Nc4ccn([C@@H]5C[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)C(C)C)cn3)CC2)cc1
InChIInChI=1S/C45H53F2N11O9/c1-6-48-43(65)40-55-54-39(30-18-29(23(2)3)32(60)19-33(30)61)58(40)26-7-9-27(10-8-26)67-28-11-14-56(15-12-28)36-21-49-31(20-50-36)41(63)53-37(24(4)5)42(64)51-35-13-16-57(44(66)52-35)34-17-25(22-59)38(62)45(34,46)47/h7-10,13,16,18-21,23-25,28,34,37-38,59-62H,6,11-12,14-15,17,22H2,1-5H3,(H,48,65)(H,53,63)(H,51,52,64,66)/t25-,34-,37+,38-/m1/s1
InChIKeyWJVSSEAGSLDKEX-CECXBFJCSA-N
XLogP3.56
TPSA272.07 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.98
LogP ≤ 53.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide (CID 146178917) is N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(c3cnc(C(=O)N[C@H](C(=O)Nc4ccn([C@@H]5C[C@H](CO)[C@@H](O)C5(F)F)c(=O)n4)C(C)C)cn3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is WJVSSEAGSLDKEX-CECXBFJCSA-N. The full InChI is InChI=1S/C45H53F2N11O9/c1-6-48-43(65)40-55-54-39(30-18-29(23(2)3)32(60)19-33(30)61)58(40)26-7-9-27(10-8-26)67-28-11-14-56(15-12-28)36-21-49-31(20-50-36)41(63)53-37(24(4)5)42(64)51-35-13-16-57(44(66)52-35)34-17-25(22-59)38(62)45(34,46)47/h7-10,13,16,18-21,23-25,28,34,37-38,59-62H,6,11-12,14-15,17,22H2,1-5H3,(H,48,65)(H,53,63)(H,51,52,64,66)/t25-,34-,37+,38-/m1/s1.
What are the key properties of N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 929.98 g/mol, XLogP of 3.56, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[(1R,3R,4R)-2,2-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146178917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).