4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide

C32H37N7O3 — CID 54769276

IUPAC4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCC4CC4)cc3)cn2n1
InChIInChI=1S/C32H37N7O3/c1-3-42-28-18-24(31(41)34-26-14-16-38(2)17-15-26)10-12-27(28)35-32-36-29-13-11-25(20-39(29)37-32)22-6-8-23(9-7-22)30(40)33-19-21-4-5-21/h6-13,18,20-21,26H,3-5,14-17,19H2,1-2H3,(H,33,40)(H,34,41)(H,35,37)
InChIKeyMXEYVWQSNYSQAM-UHFFFAOYSA-N
MW567.69 g/mol
LogP4.50
Rot. Bonds10

About 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 54769276) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID54769276
Molecular FormulaC32H37N7O3
Molecular Weight567.69 g/mol
Exact Mass567.30
IUPAC Name4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCC4CC4)cc3)cn2n1
InChIInChI=1S/C32H37N7O3/c1-3-42-28-18-24(31(41)34-26-14-16-38(2)17-15-26)10-12-27(28)35-32-36-29-13-11-25(20-39(29)37-32)22-6-8-23(9-7-22)30(40)33-19-21-4-5-21/h6-13,18,20-21,26H,3-5,14-17,19H2,1-2H3,(H,33,40)(H,34,41)(H,35,37)
InChIKeyMXEYVWQSNYSQAM-UHFFFAOYSA-N
XLogP4.50
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 54769276) is 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide is CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCC4CC4)cc3)cn2n1.
What is the InChIKey of 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is MXEYVWQSNYSQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-3-42-28-18-24(31(41)34-26-14-16-38(2)17-15-26)10-12-27(28)35-32-36-29-13-11-25(20-39(29)37-32)22-6-8-23(9-7-22)30(40)33-19-21-4-5-21/h6-13,18,20-21,26H,3-5,14-17,19H2,1-2H3,(H,33,40)(H,34,41)(H,35,37).
What are the key properties of 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 567.69 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(cyclopropylmethylcarbamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 54769276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).