2-[1-[1-[6-[(3,3-difluoropyrrolidin-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

C30H30F5N11O — CID 53380756

IUPAC2-[1-[1-[6-[(3,3-difluoropyrrolidin-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(CN4CCC(F)(F)C4)nc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H30F5N11O/c31-29(32)5-10-43(17-29)14-20-11-23(42-27(41-20)30(33,34)35)26(47)44-8-2-21(3-9-44)45-15-28(16-45,4-6-36)46-13-19(12-40-46)24-22-1-7-37-25(22)39-18-38-24/h1,7,11-13,18,21H,2-5,8-10,14-17H2,(H,37,38,39)
InChIKeyDPIWJTAFNFKLQI-UHFFFAOYSA-N
MW655.64 g/mol
LogP3.70
Rot. Bonds7

About 2-[1-[1-[6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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 53380756) has the molecular formula C30H30F5N11O and a molecular weight of 655.64 g/mol. Its IUPAC name is 2-[1-[1-[6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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 CID53380756
Molecular FormulaC30H30F5N11O
Molecular Weight655.64 g/mol
Exact Mass655.26
IUPAC Name2-[1-[1-[6-[(3,3-difluoropyrrolidin-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(CN4CCC(F)(F)C4)nc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C30H30F5N11O/c31-29(32)5-10-43(17-29)14-20-11-23(42-27(41-20)30(33,34)35)26(47)44-8-2-21(3-9-44)45-15-28(16-45,4-6-36)46-13-19(12-40-46)24-22-1-7-37-25(22)39-18-38-24/h1,7,11-13,18,21H,2-5,8-10,14-17H2,(H,37,38,39)
InChIKeyDPIWJTAFNFKLQI-UHFFFAOYSA-N
XLogP3.70
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.64
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[1-[6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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 53380756) is 2-[1-[1-[6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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(CN4CCC(F)(F)C4)nc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[1-[1-[6-[(3,3-difluoropyrrolidin-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 DPIWJTAFNFKLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F5N11O/c31-29(32)5-10-43(17-29)14-20-11-23(42-27(41-20)30(33,34)35)26(47)44-8-2-21(3-9-44)45-15-28(16-45,4-6-36)46-13-19(12-40-46)24-22-1-7-37-25(22)39-18-38-24/h1,7,11-13,18,21H,2-5,8-10,14-17H2,(H,37,38,39).
What are the key properties of 2-[1-[1-[6-[(3,3-difluoropyrrolidin-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-[(3,3-difluoropyrrolidin-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 655.64 g/mol, XLogP of 3.70, 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-[(3,3-difluoropyrrolidin-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 53380756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).