2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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

C30H31F4N11O — CID 53380755

IUPAC2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(CN4CC[C@@H](F)C4)nc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H31F4N11O/c31-20-2-8-42(14-20)15-21-11-24(41-28(40-21)30(32,33)34)27(46)43-9-3-22(4-10-43)44-16-29(17-44,5-6-35)45-13-19(12-39-45)25-23-1-7-36-26(23)38-18-37-25/h1,7,11-13,18,20,22H,2-5,8-10,14-17H2,(H,36,37,38)/t20-/m1/s1
InChIKeyNYQGENCZPKOZNT-HXUWFJFHSA-N
MW637.65 g/mol
LogP3.40
Rot. Bonds7

About 2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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 53380755) has the molecular formula C30H31F4N11O and a molecular weight of 637.65 g/mol. Its IUPAC name is 2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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 CID53380755
Molecular FormulaC30H31F4N11O
Molecular Weight637.65 g/mol
Exact Mass637.26
IUPAC Name2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(CN4CC[C@@H](F)C4)nc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H31F4N11O/c31-20-2-8-42(14-20)15-21-11-24(41-28(40-21)30(32,33)34)27(46)43-9-3-22(4-10-43)44-16-29(17-44,5-6-35)45-13-19(12-39-45)25-23-1-7-36-26(23)38-18-37-25/h1,7,11-13,18,20,22H,2-5,8-10,14-17H2,(H,36,37,38)/t20-/m1/s1
InChIKeyNYQGENCZPKOZNT-HXUWFJFHSA-N
XLogP3.40
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.65
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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 53380755) is 2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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 N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(CN4CC[C@@H](F)C4)nc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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 NYQGENCZPKOZNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31F4N11O/c31-20-2-8-42(14-20)15-21-11-24(41-28(40-21)30(32,33)34)27(46)43-9-3-22(4-10-43)44-16-29(17-44,5-6-35)45-13-19(12-39-45)25-23-1-7-36-26(23)38-18-37-25/h1,7,11-13,18,20,22H,2-5,8-10,14-17H2,(H,36,37,38)/t20-/m1/s1.
What are the key properties of 2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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 637.65 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-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 53380755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).