2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide

C25H29F2N7O — CID 90425330

IUPAC2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
SMILESCc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncc(C(N)=O)cn4)C[C@H]3F)n2)ccc1F
InChIInChI=1S/C25H29F2N7O/c1-16-11-17(3-4-20(16)26)22-15-33(10-9-32-6-2-7-32)24(31-22)19-5-8-34(14-21(19)27)25-29-12-18(13-30-25)23(28)35/h3-4,11-13,15,19,21H,2,5-10,14H2,1H3,(H2,28,35)/t19?,21-/m1/s1
InChIKeyVFVFAGUDYCQQAH-VGAJERRHSA-N
MW481.55 g/mol
LogP2.92
Rot. Bonds7

About 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide

2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 90425330) has the molecular formula C25H29F2N7O and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID90425330
Molecular FormulaC25H29F2N7O
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
SMILESCc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncc(C(N)=O)cn4)C[C@H]3F)n2)ccc1F
InChIInChI=1S/C25H29F2N7O/c1-16-11-17(3-4-20(16)26)22-15-33(10-9-32-6-2-7-32)24(31-22)19-5-8-34(14-21(19)27)25-29-12-18(13-30-25)23(28)35/h3-4,11-13,15,19,21H,2,5-10,14H2,1H3,(H2,28,35)/t19?,21-/m1/s1
InChIKeyVFVFAGUDYCQQAH-VGAJERRHSA-N
XLogP2.92
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[(3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide
CID 86267782
tert-butyl (3S,4R)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidine-1-carboxylate
CID 90424480
6-[3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine
CID 90424644
9-[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-8-methyl-5,6,7,8-tetrahydro-4H-1,3-diazonine
CID 131994265
tert-butyl 3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 90424254
4-amino-6-[4-[1-[2-(cyclopentylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 71516739
2-[4-(4-fluoro-3-methylphenyl)-2-[(3R,4S)-3-fluoropiperidin-4-yl]imidazol-1-yl]ethanol
CID 118662239
4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 86268400
4-[4-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
CID 67264904
4-amino-6-[4-[4-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-ol
CID 144555011
6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-N-methylpyrimidin-4-amine
CID 130255714
2-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 175897249

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide (CID 90425330) is 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide is Cc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncc(C(N)=O)cn4)C[C@H]3F)n2)ccc1F.
What is the InChIKey of 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is VFVFAGUDYCQQAH-VGAJERRHSA-N. The full InChI is InChI=1S/C25H29F2N7O/c1-16-11-17(3-4-20(16)26)22-15-33(10-9-32-6-2-7-32)24(31-22)19-5-8-34(14-21(19)27)25-29-12-18(13-30-25)23(28)35/h3-4,11-13,15,19,21H,2,5-10,14H2,1H3,(H2,28,35)/t19?,21-/m1/s1.
What are the key properties of 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide?
2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90425330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).