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

C20H18F3N7OS — CID 171102769

IUPAC3-[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
SMILESO=c1c2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2ccn1-c1cncs1
InChIInChI=1S/C20H18F3N7OS/c21-20(22,23)14-8-27-19(28-11-2-1-4-24-6-11)29-16(14)13-7-26-17-12(13)3-5-30(18(17)31)15-9-25-10-32-15/h3,5,7-11,24,26H,1-2,4,6H2,(H,27,28,29)/t11-/m0/s1
InChIKeyRFBFELJHKRJPSI-NSHDSACASA-N
MW461.47 g/mol
LogP3.41
Rot. Bonds4

About 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

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 (PubChem CID 171102769) has the molecular formula C20H18F3N7OS and a molecular weight of 461.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID171102769
Molecular FormulaC20H18F3N7OS
Molecular Weight461.47 g/mol
Exact Mass461.12
IUPAC Name3-[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
SMILESO=c1c2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2ccn1-c1cncs1
InChIInChI=1S/C20H18F3N7OS/c21-20(22,23)14-8-27-19(28-11-2-1-4-24-6-11)29-16(14)13-7-26-17-12(13)3-5-30(18(17)31)15-9-25-10-32-15/h3,5,7-11,24,26H,1-2,4,6H2,(H,27,28,29)/t11-/m0/s1
InChIKeyRFBFELJHKRJPSI-NSHDSACASA-N
XLogP3.41
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171102426
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-(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
(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
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
4-[6-(1,3-benzothiazol-6-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162670514
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
CID 169428875

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2ccn1-c1cncs1.
What is the InChIKey of 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?
The InChIKey is RFBFELJHKRJPSI-NSHDSACASA-N. The full InChI is InChI=1S/C20H18F3N7OS/c21-20(22,23)14-8-27-19(28-11-2-1-4-24-6-11)29-16(14)13-7-26-17-12(13)3-5-30(18(17)31)15-9-25-10-32-15/h3,5,7-11,24,26H,1-2,4,6H2,(H,27,28,29)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171102769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).