(4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide

C30H25F4N5O4S — CID 144779648

IUPAC(4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
SMILESCSc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCOC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H25F4N5O4S/c1-44-24-5-3-2-4-22(24)26(27(40)37-20-14-30(33,34)15-20)38(21-12-18(31)11-19(32)13-21)28(41)23-7-9-43-29(42)39(23)25-10-17(16-35)6-8-36-25/h2-6,8,10-13,20,23,26H,7,9,14-15H2,1H3,(H,37,40)/t23-,26?/m0/s1
InChIKeyVVBITWZNTZNBCO-ZZHFZYNASA-N
MW627.62 g/mol
LogP5.36
Rot. Bonds8

About (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide

(4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide (PubChem CID 144779648) has the molecular formula C30H25F4N5O4S and a molecular weight of 627.62 g/mol. Its IUPAC name is (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
PubChem CID144779648
Molecular FormulaC30H25F4N5O4S
Molecular Weight627.62 g/mol
Exact Mass627.16
IUPAC Name(4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
SMILESCSc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCOC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H25F4N5O4S/c1-44-24-5-3-2-4-22(24)26(27(40)37-20-14-30(33,34)15-20)38(21-12-18(31)11-19(32)13-21)28(41)23-7-9-43-29(42)39(23)25-10-17(16-35)6-8-36-25/h2-6,8,10-13,20,23,26H,7,9,14-15H2,1H3,(H,37,40)/t23-,26?/m0/s1
InChIKeyVVBITWZNTZNBCO-ZZHFZYNASA-N
XLogP5.36
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?
The IUPAC name of (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide (CID 144779648) is (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide.
What is the SMILES notation for (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?
The canonical SMILES for (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide is CSc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCOC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1.
What is the InChIKey of (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?
The InChIKey is VVBITWZNTZNBCO-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H25F4N5O4S/c1-44-24-5-3-2-4-22(24)26(27(40)37-20-14-30(33,34)15-20)38(21-12-18(31)11-19(32)13-21)28(41)23-7-9-43-29(42)39(23)25-10-17(16-35)6-8-36-25/h2-6,8,10-13,20,23,26H,7,9,14-15H2,1H3,(H,37,40)/t23-,26?/m0/s1.
What are the key properties of (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?
(4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide has a molecular weight of 627.62 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylsulfanylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide is sourced from PubChem (CID 144779648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).