2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C26H29F3N8O2 — CID 59414545

IUPAC2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCO[C@H]1CN[C@@H](C(=O)N2CCC([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)C1
InChIInChI=1S/C26H29F3N8O2/c1-14(15-3-5-37(6-4-15)24(38)21-8-18(39-2)12-31-21)35-25-34-10-16(9-30)22(36-25)20-13-33-23-19(20)7-17(11-32-23)26(27,28)29/h7,10-11,13-15,18,21,31H,3-6,8,12H2,1-2H3,(H,32,33)(H,34,35,36)/t14-,18-,21-/m1/s1
InChIKeyOLHLDYPMSKRMOM-CFCCAZDESA-N
MW542.57 g/mol
LogP3.33
Rot. Bonds6

About 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414545) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414545
Molecular FormulaC26H29F3N8O2
Molecular Weight542.57 g/mol
Exact Mass542.24
IUPAC Name2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCO[C@H]1CN[C@@H](C(=O)N2CCC([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)C1
InChIInChI=1S/C26H29F3N8O2/c1-14(15-3-5-37(6-4-15)24(38)21-8-18(39-2)12-31-21)35-25-34-10-16(9-30)22(36-25)20-13-33-23-19(20)7-17(11-32-23)26(27,28)29/h7,10-11,13-15,18,21,31H,3-6,8,12H2,1-2H3,(H,32,33)(H,34,35,36)/t14-,18-,21-/m1/s1
InChIKeyOLHLDYPMSKRMOM-CFCCAZDESA-N
XLogP3.33
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-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-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414545) is 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CO[C@H]1CN[C@@H](C(=O)N2CCC([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)CC2)C1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is OLHLDYPMSKRMOM-CFCCAZDESA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-14(15-3-5-37(6-4-15)24(38)21-8-18(39-2)12-31-21)35-25-34-10-16(9-30)22(36-25)20-13-33-23-19(20)7-17(11-32-23)26(27,28)29/h7,10-11,13-15,18,21,31H,3-6,8,12H2,1-2H3,(H,32,33)(H,34,35,36)/t14-,18-,21-/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 542.57 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).