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

C22H20F3N7O — CID 171102426

IUPAC3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESO=c1c2[nH]cc(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c2ccn1-c1ccccn1
InChIInChI=1S/C22H20F3N7O/c23-22(24,25)16-12-29-21(30-13-4-3-7-26-10-13)31-18(16)15-11-28-19-14(15)6-9-32(20(19)33)17-5-1-2-8-27-17/h1-2,5-6,8-9,11-13,26,28H,3-4,7,10H2,(H,29,30,31)
InChIKeyOSEPCOSWCVNSQT-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.35
Rot. Bonds4

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

3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171102426) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171102426
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESO=c1c2[nH]cc(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c2ccn1-c1ccccn1
InChIInChI=1S/C22H20F3N7O/c23-22(24,25)16-12-29-21(30-13-4-3-7-26-10-13)31-18(16)15-11-28-19-14(15)6-9-32(20(19)33)17-5-1-2-8-27-17/h1-2,5-6,8-9,11-13,26,28H,3-4,7,10H2,(H,29,30,31)
InChIKeyOSEPCOSWCVNSQT-UHFFFAOYSA-N
XLogP3.35
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.35
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-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 176883118
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
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
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
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
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
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]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171102426) is 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one is O=c1c2[nH]cc(-c3nc(NC4CCCNC4)ncc3C(F)(F)F)c2ccn1-c1ccccn1.
What is the InChIKey of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is OSEPCOSWCVNSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c23-22(24,25)16-12-29-21(30-13-4-3-7-26-10-13)31-18(16)15-11-28-19-14(15)6-9-32(20(19)33)17-5-1-2-8-27-17/h1-2,5-6,8-9,11-13,26,28H,3-4,7,10H2,(H,29,30,31).
What are the key properties of 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one?
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 455.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171102426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).