N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide

C29H22ClFN6O2 — CID 154598067

IUPACN-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide
SMILESC[C@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2Cl)[C@H]1NC(=O)c1ncccn1
InChIInChI=1S/C29H22ClFN6O2/c1-17-25(35-28(38)27-32-13-4-14-33-27)26(22-5-2-3-6-23(22)30)36(29(17)39)21-11-12-24-18(15-21)16-34-37(24)20-9-7-19(31)8-10-20/h2-17,25-26H,1H3,(H,35,38)/t17-,25+,26-/m1/s1
InChIKeySRGVISVNZBJVSC-CXAHNHKCSA-N
MW540.99 g/mol
LogP5.13
Rot. Bonds5

About N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide

N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide (PubChem CID 154598067) has the molecular formula C29H22ClFN6O2 and a molecular weight of 540.99 g/mol. Its IUPAC name is N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide
PubChem CID154598067
Molecular FormulaC29H22ClFN6O2
Molecular Weight540.99 g/mol
Exact Mass540.15
IUPAC NameN-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide
SMILESC[C@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2Cl)[C@H]1NC(=O)c1ncccn1
InChIInChI=1S/C29H22ClFN6O2/c1-17-25(35-28(38)27-32-13-4-14-33-27)26(22-5-2-3-6-23(22)30)36(29(17)39)21-11-12-24-18(15-21)16-34-37(24)20-9-7-19(31)8-10-20/h2-17,25-26H,1H3,(H,35,38)/t17-,25+,26-/m1/s1
InChIKeySRGVISVNZBJVSC-CXAHNHKCSA-N
XLogP5.13
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide (CID 154598067) is N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide is C[C@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2Cl)[C@H]1NC(=O)c1ncccn1.
What is the InChIKey of N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide?
The InChIKey is SRGVISVNZBJVSC-CXAHNHKCSA-N. The full InChI is InChI=1S/C29H22ClFN6O2/c1-17-25(35-28(38)27-32-13-4-14-33-27)26(22-5-2-3-6-23(22)30)36(29(17)39)21-11-12-24-18(15-21)16-34-37(24)20-9-7-19(31)8-10-20/h2-17,25-26H,1H3,(H,35,38)/t17-,25+,26-/m1/s1.
What are the key properties of N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide?
N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 540.99 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 154598067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).