(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

C26H25F2N5O3 — CID 22984024

IUPAC(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NCC(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H25F2N5O3/c1-15(30-14-22(34)18-13-16(27)10-11-19(18)28)25(35)32-24-26(36)33(2)21-9-4-3-7-17(21)23(31-24)20-8-5-6-12-29-20/h3-13,15,22,24,30,34H,14H2,1-2H3,(H,32,35)/t15-,22?,24?/m0/s1
InChIKeyUAGIHJNDAYNKKB-QTSSIYLYSA-N
MW493.51 g/mol
LogP2.33
Rot. Bonds7

About (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 22984024) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID22984024
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESC[C@H](NCC(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H25F2N5O3/c1-15(30-14-22(34)18-13-16(27)10-11-19(18)28)25(35)32-24-26(36)33(2)21-9-4-3-7-17(21)23(31-24)20-8-5-6-12-29-20/h3-13,15,22,24,30,34H,14H2,1-2H3,(H,32,35)/t15-,22?,24?/m0/s1
InChIKeyUAGIHJNDAYNKKB-QTSSIYLYSA-N
XLogP2.33
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (CID 22984024) is (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is C[C@H](NCC(O)c1cc(F)ccc1F)C(=O)NC1N=C(c2ccccn2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is UAGIHJNDAYNKKB-QTSSIYLYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-15(30-14-22(34)18-13-16(27)10-11-19(18)28)25(35)32-24-26(36)33(2)21-9-4-3-7-17(21)23(31-24)20-8-5-6-12-29-20/h3-13,15,22,24,30,34H,14H2,1-2H3,(H,32,35)/t15-,22?,24?/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
(2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 493.51 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-N-(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 22984024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).