methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate

C25H29ClN6O4 — CID 11443666

IUPACmethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(=O)NC1CCN(C(C)C)CC1)nn2CC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C25H29ClN6O4/c1-15(2)31-10-8-18(9-11-31)28-24(34)23-19-12-16(25(35)36-3)4-6-20(19)32(30-23)14-22(33)29-21-7-5-17(26)13-27-21/h4-7,12-13,15,18H,8-11,14H2,1-3H3,(H,28,34)(H,27,29,33)
InChIKeyWCKAABDNNKCYLR-UHFFFAOYSA-N
MW513.00 g/mol
LogP3.11
Rot. Bonds7

About methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate

methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate (PubChem CID 11443666) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate
PubChem CID11443666
Molecular FormulaC25H29ClN6O4
Molecular Weight513.00 g/mol
Exact Mass512.19
IUPAC Namemethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(=O)NC1CCN(C(C)C)CC1)nn2CC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C25H29ClN6O4/c1-15(2)31-10-8-18(9-11-31)28-24(34)23-19-12-16(25(35)36-3)4-6-20(19)32(30-23)14-22(33)29-21-7-5-17(26)13-27-21/h4-7,12-13,15,18H,8-11,14H2,1-3H3,(H,28,34)(H,27,29,33)
InChIKeyWCKAABDNNKCYLR-UHFFFAOYSA-N
XLogP3.11
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate?
The IUPAC name of methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate (CID 11443666) is methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate?
The canonical SMILES for methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(=O)NC1CCN(C(C)C)CC1)nn2CC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate?
The InChIKey is WCKAABDNNKCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-15(2)31-10-8-18(9-11-31)28-24(34)23-19-12-16(25(35)36-3)4-6-20(19)32(30-23)14-22(33)29-21-7-5-17(26)13-27-21/h4-7,12-13,15,18H,8-11,14H2,1-3H3,(H,28,34)(H,27,29,33).
What are the key properties of methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate?
methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate has a molecular weight of 513.00 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate is sourced from PubChem (CID 11443666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).