N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide

C27H27F4N9O — CID 166595799

IUPACN-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2(NC(=O)N3CCCCC3)C=CN=CC2C(F)(F)F)C1
InChIInChI=1S/C27H27F4N9O/c28-20-13-35-23-19(4-8-34-23)22(20)18-12-36-40(15-18)25(5-7-32)16-39(17-25)26(6-9-33-14-21(26)27(29,30)31)37-24(41)38-10-2-1-3-11-38/h4,6,8-9,12-15,21H,1-3,5,10-11,16-17H2,(H,34,35)(H,37,41)
InChIKeyKCVBQUYKAXVUQL-UHFFFAOYSA-N
MW569.57 g/mol
LogP4.16
Rot. Bonds5

About N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide

N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide (PubChem CID 166595799) has the molecular formula C27H27F4N9O and a molecular weight of 569.57 g/mol. Its IUPAC name is N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide
PubChem CID166595799
Molecular FormulaC27H27F4N9O
Molecular Weight569.57 g/mol
Exact Mass569.23
IUPAC NameN-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2(NC(=O)N3CCCCC3)C=CN=CC2C(F)(F)F)C1
InChIInChI=1S/C27H27F4N9O/c28-20-13-35-23-19(4-8-34-23)22(20)18-12-36-40(15-18)25(5-7-32)16-39(17-25)26(6-9-33-14-21(26)27(29,30)31)37-24(41)38-10-2-1-3-11-38/h4,6,8-9,12-15,21H,1-3,5,10-11,16-17H2,(H,34,35)(H,37,41)
InChIKeyKCVBQUYKAXVUQL-UHFFFAOYSA-N
XLogP4.16
TPSA118.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide (CID 166595799) is N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)CN(C2(NC(=O)N3CCCCC3)C=CN=CC2C(F)(F)F)C1.
What is the InChIKey of N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide?
The InChIKey is KCVBQUYKAXVUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N9O/c28-20-13-35-23-19(4-8-34-23)22(20)18-12-36-40(15-18)25(5-7-32)16-39(17-25)26(6-9-33-14-21(26)27(29,30)31)37-24(41)38-10-2-1-3-11-38/h4,6,8-9,12-15,21H,1-3,5,10-11,16-17H2,(H,34,35)(H,37,41).
What are the key properties of N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide?
N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide has a molecular weight of 569.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(cyanomethyl)-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-3-(trifluoromethyl)-3H-pyridin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 166595799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).