N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide

C28H41F2N5O3S — CID 143973022

IUPACN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
SMILESCC(C)COC[C@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NCC2CC2)nc(N(C)SC(C)C)c1
InChIInChI=1S/C28H41F2N5O3S/c1-17(2)14-37-15-24(31)25(16-38-23-11-21(29)10-22(30)12-23)33-28(36)20-8-26(32-13-19-6-7-19)34-27(9-20)35(5)39-18(3)4/h8-12,17-19,24-25H,6-7,13-16,31H2,1-5H3,(H,32,34)(H,33,36)/t24-,25-/m0/s1
InChIKeyTVKUMWXHKDJQKP-DQEYMECFSA-N
MW565.73 g/mol
LogP4.85
Rot. Bonds16

About N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide

N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide (PubChem CID 143973022) has the molecular formula C28H41F2N5O3S and a molecular weight of 565.73 g/mol. Its IUPAC name is N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
PubChem CID143973022
Molecular FormulaC28H41F2N5O3S
Molecular Weight565.73 g/mol
Exact Mass565.29
IUPAC NameN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide
SMILESCC(C)COC[C@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NCC2CC2)nc(N(C)SC(C)C)c1
InChIInChI=1S/C28H41F2N5O3S/c1-17(2)14-37-15-24(31)25(16-38-23-11-21(29)10-22(30)12-23)33-28(36)20-8-26(32-13-19-6-7-19)34-27(9-20)35(5)39-18(3)4/h8-12,17-19,24-25H,6-7,13-16,31H2,1-5H3,(H,32,34)(H,33,36)/t24-,25-/m0/s1
InChIKeyTVKUMWXHKDJQKP-DQEYMECFSA-N
XLogP4.85
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide (CID 143973022) is N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide is CC(C)COC[C@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NCC2CC2)nc(N(C)SC(C)C)c1.
What is the InChIKey of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide?
The InChIKey is TVKUMWXHKDJQKP-DQEYMECFSA-N. The full InChI is InChI=1S/C28H41F2N5O3S/c1-17(2)14-37-15-24(31)25(16-38-23-11-21(29)10-22(30)12-23)33-28(36)20-8-26(32-13-19-6-7-19)34-27(9-20)35(5)39-18(3)4/h8-12,17-19,24-25H,6-7,13-16,31H2,1-5H3,(H,32,34)(H,33,36)/t24-,25-/m0/s1.
What are the key properties of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide?
N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide has a molecular weight of 565.73 g/mol, XLogP of 4.85, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-(2-methylpropoxy)butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfanyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 143973022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).