N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide

C24H21ClF4N6O4 — CID 59496402

IUPACN-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3Cl)CCOC2)cn1
InChIInChI=1S/C24H21ClF4N6O4/c1-38-22-32-8-13(9-33-22)20(36)35-23(5-6-39-12-23)21(37)31-11-18-16(25)7-14(10-30-18)34-19-15(24(27,28)29)3-2-4-17(19)26/h2-4,7-10,34H,5-6,11-12H2,1H3,(H,31,37)(H,35,36)/t23-/m0/s1
InChIKeyCXFGICMAXULVCS-QHCPKHFHSA-N
MW568.92 g/mol
LogP3.64
Rot. Bonds8

About N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide

N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 59496402) has the molecular formula C24H21ClF4N6O4 and a molecular weight of 568.92 g/mol. Its IUPAC name is N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
PubChem CID59496402
Molecular FormulaC24H21ClF4N6O4
Molecular Weight568.92 g/mol
Exact Mass568.12
IUPAC NameN-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3Cl)CCOC2)cn1
InChIInChI=1S/C24H21ClF4N6O4/c1-38-22-32-8-13(9-33-22)20(36)35-23(5-6-39-12-23)21(37)31-11-18-16(25)7-14(10-30-18)34-19-15(24(27,28)29)3-2-4-17(19)26/h2-4,7-10,34H,5-6,11-12H2,1H3,(H,31,37)(H,35,36)/t23-/m0/s1
InChIKeyCXFGICMAXULVCS-QHCPKHFHSA-N
XLogP3.64
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.92
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide (CID 59496402) is N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3Cl)CCOC2)cn1.
What is the InChIKey of N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is CXFGICMAXULVCS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21ClF4N6O4/c1-38-22-32-8-13(9-33-22)20(36)35-23(5-6-39-12-23)21(37)31-11-18-16(25)7-14(10-30-18)34-19-15(24(27,28)29)3-2-4-17(19)26/h2-4,7-10,34H,5-6,11-12H2,1H3,(H,31,37)(H,35,36)/t23-/m0/s1.
What are the key properties of N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide?
N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 568.92 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 59496402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).