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

C24H26F2N6O — CID 67455319

IUPACN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]cyclopropanecarboxamide
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H26F2N6O/c1-13(14-6-8-18(25)9-7-14)28-22-17(12-27-24(33)16-4-5-16)10-19(26)23(30-22)29-21-11-20(31-32-21)15-2-3-15/h6-11,13,15-16H,2-5,12H2,1H3,(H,27,33)(H3,28,29,30,31,32)/t13-/m0/s1
InChIKeyYRUCEUZVZATFTR-ZDUSSCGKSA-N
MW452.51 g/mol
LogP4.90
Rot. Bonds9

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

N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]cyclopropanecarboxamide (PubChem CID 67455319) has the molecular formula C24H26F2N6O and a molecular weight of 452.51 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]cyclopropanecarboxamide
PubChem CID67455319
Molecular FormulaC24H26F2N6O
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]cyclopropanecarboxamide
SMILESC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C24H26F2N6O/c1-13(14-6-8-18(25)9-7-14)28-22-17(12-27-24(33)16-4-5-16)10-19(26)23(30-22)29-21-11-20(31-32-21)15-2-3-15/h6-11,13,15-16H,2-5,12H2,1H3,(H,27,33)(H3,28,29,30,31,32)/t13-/m0/s1
InChIKeyYRUCEUZVZATFTR-ZDUSSCGKSA-N
XLogP4.90
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 67455319) is N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C1CC1)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]cyclopropanecarboxamide?
The InChIKey is YRUCEUZVZATFTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H26F2N6O/c1-13(14-6-8-18(25)9-7-14)28-22-17(12-27-24(33)16-4-5-16)10-19(26)23(30-22)29-21-11-20(31-32-21)15-2-3-15/h6-11,13,15-16H,2-5,12H2,1H3,(H,27,33)(H3,28,29,30,31,32)/t13-/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]cyclopropanecarboxamide?
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]cyclopropanecarboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 5 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]cyclopropanecarboxamide is sourced from PubChem (CID 67455319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).