N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide

C31H29F3N6O2 — CID 168929346

IUPACN-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cncc(-c2ccnc(NC(=O)C3CC3)c2)n1
InChIInChI=1S/C31H29F3N6O2/c1-18-4-7-24(37-30(42)22-10-19(17-40(2)3)11-23(12-22)31(32,33)34)14-25(18)27-16-35-15-26(38-27)21-8-9-36-28(13-21)39-29(41)20-5-6-20/h4,7-16,20H,5-6,17H2,1-3H3,(H,37,42)(H,36,39,41)
InChIKeyYUGODVAYTVQKFD-UHFFFAOYSA-N
MW574.61 g/mol
LogP6.20
Rot. Bonds8

About N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide

N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 168929346) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide
PubChem CID168929346
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC NameN-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cncc(-c2ccnc(NC(=O)C3CC3)c2)n1
InChIInChI=1S/C31H29F3N6O2/c1-18-4-7-24(37-30(42)22-10-19(17-40(2)3)11-23(12-22)31(32,33)34)14-25(18)27-16-35-15-26(38-27)21-8-9-36-28(13-21)39-29(41)20-5-6-20/h4,7-16,20H,5-6,17H2,1-3H3,(H,37,42)(H,36,39,41)
InChIKeyYUGODVAYTVQKFD-UHFFFAOYSA-N
XLogP6.20
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide (CID 168929346) is N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cncc(-c2ccnc(NC(=O)C3CC3)c2)n1.
What is the InChIKey of N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is YUGODVAYTVQKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-18-4-7-24(37-30(42)22-10-19(17-40(2)3)11-23(12-22)31(32,33)34)14-25(18)27-16-35-15-26(38-27)21-8-9-36-28(13-21)39-29(41)20-5-6-20/h4,7-16,20H,5-6,17H2,1-3H3,(H,37,42)(H,36,39,41).
What are the key properties of N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide?
N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 574.61 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrazin-2-yl]-4-methylphenyl]-3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 168929346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).