N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide

C25H27F2N7O2 — CID 67456266

IUPACN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CCC(=O)N1)c1ccc(F)cc1
InChIInChI=1S/C25H27F2N7O2/c1-13(14-4-6-17(26)7-5-14)29-23-16(12-28-25(36)19-8-9-22(35)30-19)10-18(27)24(32-23)31-21-11-20(33-34-21)15-2-3-15/h4-7,10-11,13,15,19H,2-3,8-9,12H2,1H3,(H,28,36)(H,30,35)(H3,29,31,32,33,34)/t13-,19?/m0/s1
InChIKeyPTAINQIZEFDTHL-YTJLLHSVSA-N
MW495.53 g/mol
LogP3.77
Rot. Bonds9

About N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide

N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67456266) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67456266
Molecular FormulaC25H27F2N7O2
Molecular Weight495.53 g/mol
Exact Mass495.22
IUPAC NameN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CCC(=O)N1)c1ccc(F)cc1
InChIInChI=1S/C25H27F2N7O2/c1-13(14-4-6-17(26)7-5-14)29-23-16(12-28-25(36)19-8-9-22(35)30-19)10-18(27)24(32-23)31-21-11-20(33-34-21)15-2-3-15/h4-7,10-11,13,15,19H,2-3,8-9,12H2,1H3,(H,28,36)(H,30,35)(H3,29,31,32,33,34)/t13-,19?/m0/s1
InChIKeyPTAINQIZEFDTHL-YTJLLHSVSA-N
XLogP3.77
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 67456266) is N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide is C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CCC(=O)N1)c1ccc(F)cc1.
What is the InChIKey of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is PTAINQIZEFDTHL-YTJLLHSVSA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-13(14-4-6-17(26)7-5-14)29-23-16(12-28-25(36)19-8-9-22(35)30-19)10-18(27)24(32-23)31-21-11-20(33-34-21)15-2-3-15/h4-7,10-11,13,15,19H,2-3,8-9,12H2,1H3,(H,28,36)(H,30,35)(H3,29,31,32,33,34)/t13-,19?/m0/s1.
What are the key properties of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide?
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.77, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67456266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).