N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C34H36ClN7O2 — CID 155101968

IUPACN-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2cc(-c3cccc(CN(C)C)c3)ccc2Cl)NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C34H36ClN7O2/c1-21-32(22(2)40-39-21)24-9-12-28(13-10-24)37-33(43)30(38-34(44)31-15-16-36-42(31)5)19-27-18-26(11-14-29(27)35)25-8-6-7-23(17-25)20-41(3)4/h6-18,30H,19-20H2,1-5H3,(H,37,43)(H,38,44)(H,39,40)/t30-/m0/s1
InChIKeyHPKDIKCCHCOBBP-PMERELPUSA-N
MW610.16 g/mol
LogP5.79
Rot. Bonds10

About N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155101968) has the molecular formula C34H36ClN7O2 and a molecular weight of 610.16 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID155101968
Molecular FormulaC34H36ClN7O2
Molecular Weight610.16 g/mol
Exact Mass609.26
IUPAC NameN-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2cc(-c3cccc(CN(C)C)c3)ccc2Cl)NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C34H36ClN7O2/c1-21-32(22(2)40-39-21)24-9-12-28(13-10-24)37-33(43)30(38-34(44)31-15-16-36-42(31)5)19-27-18-26(11-14-29(27)35)25-8-6-7-23(17-25)20-41(3)4/h6-18,30H,19-20H2,1-5H3,(H,37,43)(H,38,44)(H,39,40)/t30-/m0/s1
InChIKeyHPKDIKCCHCOBBP-PMERELPUSA-N
XLogP5.79
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155101968) is N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2cc(-c3cccc(CN(C)C)c3)ccc2Cl)NC(=O)c2ccnn2C)cc1.
What is the InChIKey of N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is HPKDIKCCHCOBBP-PMERELPUSA-N. The full InChI is InChI=1S/C34H36ClN7O2/c1-21-32(22(2)40-39-21)24-9-12-28(13-10-24)37-33(43)30(38-34(44)31-15-16-36-42(31)5)19-27-18-26(11-14-29(27)35)25-8-6-7-23(17-25)20-41(3)4/h6-18,30H,19-20H2,1-5H3,(H,37,43)(H,38,44)(H,39,40)/t30-/m0/s1.
What are the key properties of N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 610.16 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-chloro-5-[3-[(dimethylamino)methyl]phenyl]phenyl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155101968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).