N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H19F4N5O — CID 146621843

IUPACN-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1
InChIInChI=1S/C27H19F4N5O/c1-15-5-10-20(33-25(37)17-3-2-4-18(13-17)27(29,30)31)14-22(15)35-26-34-21-11-12-32-24(21)23(36-26)16-6-8-19(28)9-7-16/h2-14,32H,1H3,(H,33,37)(H,34,35,36)
InChIKeyGMWVWPZZFXIMEA-UHFFFAOYSA-N
MW505.48 g/mol
LogP7.09
Rot. Bonds5

About N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146621843) has the molecular formula C27H19F4N5O and a molecular weight of 505.48 g/mol. Its IUPAC name is N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID146621843
Molecular FormulaC27H19F4N5O
Molecular Weight505.48 g/mol
Exact Mass505.15
IUPAC NameN-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1
InChIInChI=1S/C27H19F4N5O/c1-15-5-10-20(33-25(37)17-3-2-4-18(13-17)27(29,30)31)14-22(15)35-26-34-21-11-12-32-24(21)23(36-26)16-6-8-19(28)9-7-16/h2-14,32H,1H3,(H,33,37)(H,34,35,36)
InChIKeyGMWVWPZZFXIMEA-UHFFFAOYSA-N
XLogP7.09
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 158409173
N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 146622044
3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621834
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138857895
N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 58774802
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 59860386
N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide
CID 158682232
2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 89230533
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 146621843) is N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1.
What is the InChIKey of N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GMWVWPZZFXIMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O/c1-15-5-10-20(33-25(37)17-3-2-4-18(13-17)27(29,30)31)14-22(15)35-26-34-21-11-12-32-24(21)23(36-26)16-6-8-19(28)9-7-16/h2-14,32H,1H3,(H,33,37)(H,34,35,36).
What are the key properties of N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 505.48 g/mol, XLogP of 7.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146621843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).