6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one

C23H22F3N7O — CID 171102631

IUPAC6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1cccnc1-n1ccc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1=O
InChIInChI=1S/C23H22F3N7O/c1-13-4-2-8-28-20(13)33-9-6-15-16(11-29-19(15)21(33)34)18-17(23(24,25)26)12-30-22(32-18)31-14-5-3-7-27-10-14/h2,4,6,8-9,11-12,14,27,29H,3,5,7,10H2,1H3,(H,30,31,32)
InChIKeyNKMXVPZCKCKYPY-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.66
Rot. Bonds4

About 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171102631) has the molecular formula C23H22F3N7O and a molecular weight of 469.47 g/mol. Its IUPAC name is 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171102631
Molecular FormulaC23H22F3N7O
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1cccnc1-n1ccc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1=O
InChIInChI=1S/C23H22F3N7O/c1-13-4-2-8-28-20(13)33-9-6-15-16(11-29-19(15)21(33)34)18-17(23(24,25)26)12-30-22(32-18)31-14-5-3-7-27-10-14/h2,4,6,8-9,11-12,14,27,29H,3,5,7,10H2,1H3,(H,30,31,32)
InChIKeyNKMXVPZCKCKYPY-UHFFFAOYSA-N
XLogP3.66
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171102426
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
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
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-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
CID 175858881
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
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 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) is 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1cccnc1-n1ccc2c(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1=O.
What is the InChIKey of 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is NKMXVPZCKCKYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O/c1-13-4-2-8-28-20(13)33-9-6-15-16(11-29-19(15)21(33)34)18-17(23(24,25)26)12-30-22(32-18)31-14-5-3-7-27-10-14/h2,4,6,8-9,11-12,14,27,29H,3,5,7,10H2,1H3,(H,30,31,32).
What are the key properties of 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 469.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2-pyridinyl)-3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171102631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).