(3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide

C20H25ClFN5O — CID 88584460

IUPAC(3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide
SMILESC=C(N)N(C)C(=O)C(C)(C)[C@](C)(N)c1cc(Nc2ccc(Cl)nc2)ccc1F
InChIInChI=1S/C20H25ClFN5O/c1-12(23)27(5)18(28)19(2,3)20(4,24)15-10-13(6-8-16(15)22)26-14-7-9-17(21)25-11-14/h6-11,26H,1,23-24H2,2-5H3/t20-/m1/s1
InChIKeyMRTOVMNACPJZDF-HXUWFJFHSA-N
MW405.91 g/mol
LogP3.71
Rot. Bonds6

About (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide

(3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide (PubChem CID 88584460) has the molecular formula C20H25ClFN5O and a molecular weight of 405.91 g/mol. Its IUPAC name is (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide
PubChem CID88584460
Molecular FormulaC20H25ClFN5O
Molecular Weight405.91 g/mol
Exact Mass405.17
IUPAC Name(3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide
SMILESC=C(N)N(C)C(=O)C(C)(C)[C@](C)(N)c1cc(Nc2ccc(Cl)nc2)ccc1F
InChIInChI=1S/C20H25ClFN5O/c1-12(23)27(5)18(28)19(2,3)20(4,24)15-10-13(6-8-16(15)22)26-14-7-9-17(21)25-11-14/h6-11,26H,1,23-24H2,2-5H3/t20-/m1/s1
InChIKeyMRTOVMNACPJZDF-HXUWFJFHSA-N
XLogP3.71
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide
CID 123886971
5-(1-aminoethenyl)-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidin-4-amine
CID 118579864
N-(6-chloro-3-pyridinyl)-4-fluoro-3-methylbenzamide
CID 78929782
5-bromo-N-(6-chloro-3-pyridinyl)-2-fluorobenzamide
CID 78929857
5-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 109200977
tert-butyl N-tert-butyl-N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 107445970
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
6-chloro-N-prop-1-en-2-ylpyridin-3-amine
CID 89013102
5-(3-chloro-4-fluoroanilino)-N,N-dipropylpyridine-2-carboxamide
CID 109196558
N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109262883
6-chloro-N-phenylpyridin-3-amine
CID 175055218
N-[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-2-methylbenzamide
CID 113033674

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide?
The IUPAC name of (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide (CID 88584460) is (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide.
What is the SMILES notation for (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide?
The canonical SMILES for (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide is C=C(N)N(C)C(=O)C(C)(C)[C@](C)(N)c1cc(Nc2ccc(Cl)nc2)ccc1F.
What is the InChIKey of (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide?
The InChIKey is MRTOVMNACPJZDF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25ClFN5O/c1-12(23)27(5)18(28)19(2,3)20(4,24)15-10-13(6-8-16(15)22)26-14-7-9-17(21)25-11-14/h6-11,26H,1,23-24H2,2-5H3/t20-/m1/s1.
What are the key properties of (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide?
(3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide has a molecular weight of 405.91 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide is sourced from PubChem (CID 88584460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).