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

C25H35F2N5O5S — CID 70232803

IUPACN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOC[C@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NCC2CC2)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C25H35F2N5O5S/c1-15(2)38(34,35)32(3)24-8-17(7-23(31-24)29-12-16-5-6-16)25(33)30-22(21(28)13-36-4)14-37-20-10-18(26)9-19(27)11-20/h7-11,15-16,21-22H,5-6,12-14,28H2,1-4H3,(H,29,31)(H,30,33)/t21-,22-/m0/s1
InChIKeyFKAYRQHKEJQXEV-VXKWHMMOSA-N
MW555.65 g/mol
LogP2.51
Rot. Bonds14

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

N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70232803) has the molecular formula C25H35F2N5O5S and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70232803
Molecular FormulaC25H35F2N5O5S
Molecular Weight555.65 g/mol
Exact Mass555.23
IUPAC NameN-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCOC[C@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NCC2CC2)nc(N(C)S(=O)(=O)C(C)C)c1
InChIInChI=1S/C25H35F2N5O5S/c1-15(2)38(34,35)32(3)24-8-17(7-23(31-24)29-12-16-5-6-16)25(33)30-22(21(28)13-36-4)14-37-20-10-18(26)9-19(27)11-20/h7-11,15-16,21-22H,5-6,12-14,28H2,1-4H3,(H,29,31)(H,30,33)/t21-,22-/m0/s1
InChIKeyFKAYRQHKEJQXEV-VXKWHMMOSA-N
XLogP2.51
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70232803) is N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is COC[C@H](N)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(NCC2CC2)nc(N(C)S(=O)(=O)C(C)C)c1.
What is the InChIKey of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is FKAYRQHKEJQXEV-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H35F2N5O5S/c1-15(2)38(34,35)32(3)24-8-17(7-23(31-24)29-12-16-5-6-16)25(33)30-22(21(28)13-36-4)14-37-20-10-18(26)9-19(27)11-20/h7-11,15-16,21-22H,5-6,12-14,28H2,1-4H3,(H,29,31)(H,30,33)/t21-,22-/m0/s1.
What are the key properties of N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2R,3R)-3-amino-1-(3,5-difluorophenoxy)-4-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 2.51, 14 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-methoxybutan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70232803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).