N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide

C29H31F2N7O — CID 67455164

IUPACN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide
SMILESCC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)c1ccc(N(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H31F2N7O/c1-17(18-6-10-22(30)11-7-18)33-27-21(16-32-29(39)20-8-12-23(13-9-20)38(2)3)14-24(31)28(35-27)34-26-15-25(36-37-26)19-4-5-19/h6-15,17,19H,4-5,16H2,1-3H3,(H,32,39)(H3,33,34,35,36,37)
InChIKeyCGPCCGGNJYRIMQ-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.87
Rot. Bonds10

About N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide

N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide (PubChem CID 67455164) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide
PubChem CID67455164
Molecular FormulaC29H31F2N7O
Molecular Weight531.61 g/mol
Exact Mass531.26
IUPAC NameN-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide
SMILESCC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)c1ccc(N(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H31F2N7O/c1-17(18-6-10-22(30)11-7-18)33-27-21(16-32-29(39)20-8-12-23(13-9-20)38(2)3)14-24(31)28(35-27)34-26-15-25(36-37-26)19-4-5-19/h6-15,17,19H,4-5,16H2,1-3H3,(H,32,39)(H3,33,34,35,36,37)
InChIKeyCGPCCGGNJYRIMQ-UHFFFAOYSA-N
XLogP5.87
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.87
H-Bond Donors ≤ 54
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-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide (CID 67455164) is N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide is CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)c1ccc(N(C)C)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide?
The InChIKey is CGPCCGGNJYRIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O/c1-17(18-6-10-22(30)11-7-18)33-27-21(16-32-29(39)20-8-12-23(13-9-20)38(2)3)14-24(31)28(35-27)34-26-15-25(36-37-26)19-4-5-19/h6-15,17,19H,4-5,16H2,1-3H3,(H,32,39)(H3,33,34,35,36,37).
What are the key properties of N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide?
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide has a molecular weight of 531.61 g/mol, XLogP of 5.87, 10 rotatable bonds, 4 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-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 67455164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).