3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one

C18H17F3N6O — CID 171102504

IUPAC3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
SMILESO=c1ncccc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)13-9-25-17(26-10-3-1-5-22-7-10)27-14(13)12-8-24-15-11(12)4-2-6-23-16(15)28/h2,4,6,8-10,22,24H,1,3,5,7H2,(H,25,26,27)
InChIKeyPQZGNPLAQUKWRW-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.56
Rot. Bonds3

About 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one

3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one (PubChem CID 171102504) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
PubChem CID171102504
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
SMILESO=c1ncccc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)13-9-25-17(26-10-3-1-5-22-7-10)27-14(13)12-8-24-15-11(12)4-2-6-23-16(15)28/h2,4,6,8-10,22,24H,1,3,5,7H2,(H,25,26,27)
InChIKeyPQZGNPLAQUKWRW-UHFFFAOYSA-N
XLogP2.56
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171102631
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171102426
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
CID 175858881
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 176883118
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171102769
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
CID 169428875
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one
CID 171102402

Frequently Asked Questions

What is the IUPAC name of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one?
The IUPAC name of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one (CID 171102504) is 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one is O=c1ncccc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one?
The InChIKey is PQZGNPLAQUKWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-18(20,21)13-9-25-17(26-10-3-1-5-22-7-10)27-14(13)12-8-24-15-11(12)4-2-6-23-16(15)28/h2,4,6,8-10,22,24H,1,3,5,7H2,(H,25,26,27).
What are the key properties of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one?
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one has a molecular weight of 390.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 171102504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).