4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide

C27H28F2N10O — CID 146047465

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide
SMILESCC(F)(F)c1ccncc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C27H28F2N10O/c1-26(28,29)21-3-8-31-13-22(21)36-25(40)37-10-4-19(5-11-37)38-15-27(16-38,6-7-30)39-14-18(12-35-39)23-20-2-9-32-24(20)34-17-33-23/h2-3,8-9,12-14,17,19H,4-6,10-11,15-16H2,1H3,(H,36,40)(H,32,33,34)
InChIKeyHZAZNIISBJJSRA-UHFFFAOYSA-N
MW546.59 g/mol
LogP3.95
Rot. Bonds6

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide (PubChem CID 146047465) has the molecular formula C27H28F2N10O and a molecular weight of 546.59 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide
PubChem CID146047465
Molecular FormulaC27H28F2N10O
Molecular Weight546.59 g/mol
Exact Mass546.24
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide
SMILESCC(F)(F)c1ccncc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C27H28F2N10O/c1-26(28,29)21-3-8-31-13-22(21)36-25(40)37-10-4-19(5-11-37)38-15-27(16-38,6-7-30)39-14-18(12-35-39)23-20-2-9-32-24(20)34-17-33-23/h2-3,8-9,12-14,17,19H,4-6,10-11,15-16H2,1H3,(H,36,40)(H,32,33,34)
InChIKeyHZAZNIISBJJSRA-UHFFFAOYSA-N
XLogP3.95
TPSA131.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide (CID 146047465) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide is CC(F)(F)c1ccncc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide?
The InChIKey is HZAZNIISBJJSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N10O/c1-26(28,29)21-3-8-31-13-22(21)36-25(40)37-10-4-19(5-11-37)38-15-27(16-38,6-7-30)39-14-18(12-35-39)23-20-2-9-32-24(20)34-17-33-23/h2-3,8-9,12-14,17,19H,4-6,10-11,15-16H2,1H3,(H,36,40)(H,32,33,34).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-(1,1-difluoroethyl)-3-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 146047465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).