2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H25F3N10O2 — CID 58431349

IUPAC2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCO[C@@H]1CN(C(=O)c2ccnc(C(F)(F)F)n2)CC[C@@H]1N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C26H25F3N10O2/c1-41-20-12-37(23(40)18-3-8-32-24(36-18)26(27,28)29)9-4-19(20)38-13-25(14-38,5-6-30)39-11-16(10-35-39)21-17-2-7-31-22(17)34-15-33-21/h2-3,7-8,10-11,15,19-20H,4-5,9,12-14H2,1H3,(H,31,33,34)/t19-,20+/m0/s1
InChIKeyOZRCSJDLCQBZPJ-VQTJNVASSA-N
MW566.55 g/mol
LogP2.48
Rot. Bonds6

About 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431349) has the molecular formula C26H25F3N10O2 and a molecular weight of 566.55 g/mol. Its IUPAC name is 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58431349
Molecular FormulaC26H25F3N10O2
Molecular Weight566.55 g/mol
Exact Mass566.21
IUPAC Name2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCO[C@@H]1CN(C(=O)c2ccnc(C(F)(F)F)n2)CC[C@@H]1N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C26H25F3N10O2/c1-41-20-12-37(23(40)18-3-8-32-24(36-18)26(27,28)29)9-4-19(20)38-13-25(14-38,5-6-30)39-11-16(10-35-39)21-17-2-7-31-22(17)34-15-33-21/h2-3,7-8,10-11,15,19-20H,4-5,9,12-14H2,1H3,(H,31,33,34)/t19-,20+/m0/s1
InChIKeyOZRCSJDLCQBZPJ-VQTJNVASSA-N
XLogP2.48
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58431349) is 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CO[C@@H]1CN(C(=O)c2ccnc(C(F)(F)F)n2)CC[C@@H]1N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is OZRCSJDLCQBZPJ-VQTJNVASSA-N. The full InChI is InChI=1S/C26H25F3N10O2/c1-41-20-12-37(23(40)18-3-8-32-24(36-18)26(27,28)29)9-4-19(20)38-13-25(14-38,5-6-30)39-11-16(10-35-39)21-17-2-7-31-22(17)34-15-33-21/h2-3,7-8,10-11,15,19-20H,4-5,9,12-14H2,1H3,(H,31,33,34)/t19-,20+/m0/s1.
What are the key properties of 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 566.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4S)-3-methoxy-1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).