N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C29H25Cl3N4O2 — CID 46888775

IUPACN-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)c2n[nH]c3c2CCC3)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIInChI=1S/C29H25Cl3N4O2/c1-29(2)14-24(33-27(37)26-19-4-3-5-23(19)35-36-26)21-13-20(15-6-8-16(30)9-7-15)25(34-28(21)38-29)18-11-10-17(31)12-22(18)32/h6-13,24H,3-5,14H2,1-2H3,(H,33,37)(H,35,36)/t24-/m1/s1
InChIKeyBOFHHPZKLSDUAX-XMMPIXPASA-N
MW567.90 g/mol
LogP7.62
Rot. Bonds4

About N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 46888775) has the molecular formula C29H25Cl3N4O2 and a molecular weight of 567.90 g/mol. Its IUPAC name is N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID46888775
Molecular FormulaC29H25Cl3N4O2
Molecular Weight567.90 g/mol
Exact Mass566.10
IUPAC NameN-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)c2n[nH]c3c2CCC3)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIInChI=1S/C29H25Cl3N4O2/c1-29(2)14-24(33-27(37)26-19-4-3-5-23(19)35-36-26)21-13-20(15-6-8-16(30)9-7-15)25(34-28(21)38-29)18-11-10-17(31)12-22(18)32/h6-13,24H,3-5,14H2,1-2H3,(H,33,37)(H,35,36)/t24-/m1/s1
InChIKeyBOFHHPZKLSDUAX-XMMPIXPASA-N
XLogP7.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 46888775) is N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is CC1(C)C[C@@H](NC(=O)c2n[nH]c3c2CCC3)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1.
What is the InChIKey of N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is BOFHHPZKLSDUAX-XMMPIXPASA-N. The full InChI is InChI=1S/C29H25Cl3N4O2/c1-29(2)14-24(33-27(37)26-19-4-3-5-23(19)35-36-26)21-13-20(15-6-8-16(30)9-7-15)25(34-28(21)38-29)18-11-10-17(31)12-22(18)32/h6-13,24H,3-5,14H2,1-2H3,(H,33,37)(H,35,36)/t24-/m1/s1.
What are the key properties of N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 567.90 g/mol, XLogP of 7.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 46888775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).