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

C24H21F5N6O3 — CID 59496450

IUPAC5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
SMILESNc1cncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3F)CCOC2)c1
InChIInChI=1S/C24H21F5N6O3/c25-17-3-1-2-16(24(27,28)29)20(17)34-15-7-18(26)19(32-10-15)11-33-22(37)23(4-5-38-12-23)35-21(36)13-6-14(30)9-31-8-13/h1-3,6-10,34H,4-5,11-12,30H2,(H,33,37)(H,35,36)/t23-/m0/s1
InChIKeyASLNTMAZAVRDKI-QHCPKHFHSA-N
MW536.46 g/mol
LogP3.30
Rot. Bonds7

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

5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide (PubChem CID 59496450) has the molecular formula C24H21F5N6O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
PubChem CID59496450
Molecular FormulaC24H21F5N6O3
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
SMILESNc1cncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3F)CCOC2)c1
InChIInChI=1S/C24H21F5N6O3/c25-17-3-1-2-16(24(27,28)29)20(17)34-15-7-18(26)19(32-10-15)11-33-22(37)23(4-5-38-12-23)35-21(36)13-6-14(30)9-31-8-13/h1-3,6-10,34H,4-5,11-12,30H2,(H,33,37)(H,35,36)/t23-/m0/s1
InChIKeyASLNTMAZAVRDKI-QHCPKHFHSA-N
XLogP3.30
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide (CID 59496450) is 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide is Nc1cncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3F)CCOC2)c1.
What is the InChIKey of 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?
The InChIKey is ASLNTMAZAVRDKI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21F5N6O3/c25-17-3-1-2-16(24(27,28)29)20(17)34-15-7-18(26)19(32-10-15)11-33-22(37)23(4-5-38-12-23)35-21(36)13-6-14(30)9-31-8-13/h1-3,6-10,34H,4-5,11-12,30H2,(H,33,37)(H,35,36)/t23-/m0/s1.
What are the key properties of 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?
5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59496450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).