2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C24H27F3N8O — CID 90160933

IUPAC2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCO[C@H]1CN[C@@H](N2CCC(CNc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)C1
InChIInChI=1S/C24H27F3N8O/c1-36-17-7-20(29-12-17)35-4-2-14(3-5-35)9-32-23-33-10-15(8-28)21(34-23)19-13-31-22-18(19)6-16(11-30-22)24(25,26)27/h6,10-11,13-14,17,20,29H,2-5,7,9,12H2,1H3,(H,30,31)(H,32,33,34)/t17-,20+/m1/s1
InChIKeySAINPHFDITYZEO-XLIONFOSSA-N
MW500.53 g/mol
LogP3.37
Rot. Bonds6

About 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90160933) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID90160933
Molecular FormulaC24H27F3N8O
Molecular Weight500.53 g/mol
Exact Mass500.23
IUPAC Name2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCO[C@H]1CN[C@@H](N2CCC(CNc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)C1
InChIInChI=1S/C24H27F3N8O/c1-36-17-7-20(29-12-17)35-4-2-14(3-5-35)9-32-23-33-10-15(8-28)21(34-23)19-13-31-22-18(19)6-16(11-30-22)24(25,26)27/h6,10-11,13-14,17,20,29H,2-5,7,9,12H2,1H3,(H,30,31)(H,32,33,34)/t17-,20+/m1/s1
InChIKeySAINPHFDITYZEO-XLIONFOSSA-N
XLogP3.37
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90160933) is 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CO[C@H]1CN[C@@H](N2CCC(CNc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)C1.
What is the InChIKey of 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is SAINPHFDITYZEO-XLIONFOSSA-N. The full InChI is InChI=1S/C24H27F3N8O/c1-36-17-7-20(29-12-17)35-4-2-14(3-5-35)9-32-23-33-10-15(8-28)21(34-23)19-13-31-22-18(19)6-16(11-30-22)24(25,26)27/h6,10-11,13-14,17,20,29H,2-5,7,9,12H2,1H3,(H,30,31)(H,32,33,34)/t17-,20+/m1/s1.
What are the key properties of 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 500.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S,4R)-4-methoxypyrrolidin-2-yl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90160933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).