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

C25H29N11O — CID 67392135

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide
SMILESCCn1nccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C25H29N11O/c1-2-35-21(4-10-30-35)32-24(37)33-11-5-19(6-12-33)34-15-25(16-34,7-8-26)36-14-18(13-31-36)22-20-3-9-27-23(20)29-17-28-22/h3-4,9-10,13-14,17,19H,2,5-7,11-12,15-16H2,1H3,(H,32,37)(H,27,28,29)
InChIKeyYPNNZJJRSYBWMK-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.66
Rot. Bonds6

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

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide (PubChem CID 67392135) has the molecular formula C25H29N11O and a molecular weight of 499.58 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-(2-ethylpyrazol-3-yl)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-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide
PubChem CID67392135
Molecular FormulaC25H29N11O
Molecular Weight499.58 g/mol
Exact Mass499.26
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide
SMILESCCn1nccc1NC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C25H29N11O/c1-2-35-21(4-10-30-35)32-24(37)33-11-5-19(6-12-33)34-15-25(16-34,7-8-26)36-14-18(13-31-36)22-20-3-9-27-23(20)29-17-28-22/h3-4,9-10,13-14,17,19H,2,5-7,11-12,15-16H2,1H3,(H,32,37)(H,27,28,29)
InChIKeyYPNNZJJRSYBWMK-UHFFFAOYSA-N
XLogP2.66
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(2-ethylpyrazol-3-yl)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-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide (CID 67392135) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-ethylpyrazol-3-yl)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-(2-ethylpyrazol-3-yl)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-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide is CCn1nccc1NC(=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-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide?
The InChIKey is YPNNZJJRSYBWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N11O/c1-2-35-21(4-10-30-35)32-24(37)33-11-5-19(6-12-33)34-15-25(16-34,7-8-26)36-14-18(13-31-36)22-20-3-9-27-23(20)29-17-28-22/h3-4,9-10,13-14,17,19H,2,5-7,11-12,15-16H2,1H3,(H,32,37)(H,27,28,29).
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-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-ethylpyrazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67392135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).