(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide

C23H31F2N5O3 — CID 54586760

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide
SMILESCOC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C23H31F2N5O3/c1-23(2,14-29-6-4-5-7-29)30-12-20(26-15-30)28-22(32)19(13-33-3)27-21(31)10-16-8-17(24)11-18(25)9-16/h8-9,11-12,15,19H,4-7,10,13-14H2,1-3H3,(H,27,31)(H,28,32)/t19-/m0/s1
InChIKeySSPORCPQXWFZQQ-IBGZPJMESA-N
MW463.53 g/mol
LogP2.30
Rot. Bonds10

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide (PubChem CID 54586760) has the molecular formula C23H31F2N5O3 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide
PubChem CID54586760
Molecular FormulaC23H31F2N5O3
Molecular Weight463.53 g/mol
Exact Mass463.24
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide
SMILESCOC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C23H31F2N5O3/c1-23(2,14-29-6-4-5-7-29)30-12-20(26-15-30)28-22(32)19(13-33-3)27-21(31)10-16-8-17(24)11-18(25)9-16/h8-9,11-12,15,19H,4-7,10,13-14H2,1-3H3,(H,27,31)(H,28,32)/t19-/m0/s1
InChIKeySSPORCPQXWFZQQ-IBGZPJMESA-N
XLogP2.30
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide (CID 54586760) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide is COC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide?
The InChIKey is SSPORCPQXWFZQQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31F2N5O3/c1-23(2,14-29-6-4-5-7-29)30-12-20(26-15-30)28-22(32)19(13-33-3)27-21(31)10-16-8-17(24)11-18(25)9-16/h8-9,11-12,15,19H,4-7,10,13-14H2,1-3H3,(H,27,31)(H,28,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide has a molecular weight of 463.53 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxy-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]propanamide is sourced from PubChem (CID 54586760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).