8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C29H24ClFN6O4 — CID 118615266

IUPAC8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C#N)nn1-c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C29H24ClFN6O4/c1-29(2,14-32)36(3)28(39)25-22-13-41-24-10-23(40-4)20(15-5-16(27(33)38)12-34-11-15)9-21(24)26(22)37(35-25)19-7-17(30)6-18(31)8-19/h5-12H,13H2,1-4H3,(H2,33,38)
InChIKeyMXQPSDOQQQZCDW-UHFFFAOYSA-N
MW575.00 g/mol
LogP4.77
Rot. Bonds6

About 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615266) has the molecular formula C29H24ClFN6O4 and a molecular weight of 575.00 g/mol. Its IUPAC name is 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615266
Molecular FormulaC29H24ClFN6O4
Molecular Weight575.00 g/mol
Exact Mass574.15
IUPAC Name8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C#N)nn1-c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C29H24ClFN6O4/c1-29(2,14-32)36(3)28(39)25-22-13-41-24-10-23(40-4)20(15-5-16(27(33)38)12-34-11-15)9-21(24)26(22)37(35-25)19-7-17(30)6-18(31)8-19/h5-12H,13H2,1-4H3,(H2,33,38)
InChIKeyMXQPSDOQQQZCDW-UHFFFAOYSA-N
XLogP4.77
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.00
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615266) is 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C#N)nn1-c1cc(F)cc(Cl)c1)CO2.
What is the InChIKey of 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is MXQPSDOQQQZCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O4/c1-29(2,14-32)36(3)28(39)25-22-13-41-24-10-23(40-4)20(15-5-16(27(33)38)12-34-11-15)9-21(24)26(22)37(35-25)19-7-17(30)6-18(31)8-19/h5-12H,13H2,1-4H3,(H2,33,38).
What are the key properties of 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 575.00 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-carbamoyl-3-pyridinyl)-1-(3-chloro-5-fluorophenyl)-N-(2-cyanopropan-2-yl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).