2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C31H37ClFN7O4 — CID 130299592

IUPAC2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N(C)C3CCN(C)CC3)cc12
InChIInChI=1S/C31H37ClFN7O4/c1-19(41)30-24-15-21(35-31(44)38(3)22-11-13-37(2)14-12-22)7-10-26(24)40(36-30)18-28(43)39(23-8-9-23)17-27(42)34-16-20-5-4-6-25(32)29(20)33/h4-7,10,15,22-23H,8-9,11-14,16-18H2,1-3H3,(H,34,42)(H,35,44)
InChIKeyWCUSBSDWZYCUHJ-UHFFFAOYSA-N
MW626.13 g/mol
LogP3.90
Rot. Bonds10

About 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130299592) has the molecular formula C31H37ClFN7O4 and a molecular weight of 626.13 g/mol. Its IUPAC name is 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID130299592
Molecular FormulaC31H37ClFN7O4
Molecular Weight626.13 g/mol
Exact Mass625.26
IUPAC Name2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N(C)C3CCN(C)CC3)cc12
InChIInChI=1S/C31H37ClFN7O4/c1-19(41)30-24-15-21(35-31(44)38(3)22-11-13-37(2)14-12-22)7-10-26(24)40(36-30)18-28(43)39(23-8-9-23)17-27(42)34-16-20-5-4-6-25(32)29(20)33/h4-7,10,15,22-23H,8-9,11-14,16-18H2,1-3H3,(H,34,42)(H,35,44)
InChIKeyWCUSBSDWZYCUHJ-UHFFFAOYSA-N
XLogP3.90
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.13
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130299592) is 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N(C)C3CCN(C)CC3)cc12.
What is the InChIKey of 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is WCUSBSDWZYCUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN7O4/c1-19(41)30-24-15-21(35-31(44)38(3)22-11-13-37(2)14-12-22)7-10-26(24)40(36-30)18-28(43)39(23-8-9-23)17-27(42)34-16-20-5-4-6-25(32)29(20)33/h4-7,10,15,22-23H,8-9,11-14,16-18H2,1-3H3,(H,34,42)(H,35,44).
What are the key properties of 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 626.13 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130299592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).