N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide

C38H49F2N5O4 — CID 20827211

IUPACN-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide
SMILESCN1CCCC1CCNC(=O)C(Cc1ccc(F)c(F)c1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC1CCCN1
InChIInChI=1S/C38H49F2N5O4/c1-43-19-7-11-31(43)16-18-42-37(47)34(22-27-13-15-32(39)33(40)21-27)45(3)38(48)35(23-26-12-14-28-8-4-5-9-29(28)20-26)44(2)36(46)25-49-24-30-10-6-17-41-30/h4-5,8-9,12-15,20-21,30-31,34-35,41H,6-7,10-11,16-19,22-25H2,1-3H3,(H,42,47)
InChIKeyLBRGURPLIKYFDV-UHFFFAOYSA-N
MW677.84 g/mol
LogP3.93
Rot. Bonds15

About N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide

N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide (PubChem CID 20827211) has the molecular formula C38H49F2N5O4 and a molecular weight of 677.84 g/mol. Its IUPAC name is N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide
PubChem CID20827211
Molecular FormulaC38H49F2N5O4
Molecular Weight677.84 g/mol
Exact Mass677.38
IUPAC NameN-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide
SMILESCN1CCCC1CCNC(=O)C(Cc1ccc(F)c(F)c1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC1CCCN1
InChIInChI=1S/C38H49F2N5O4/c1-43-19-7-11-31(43)16-18-42-37(47)34(22-27-13-15-32(39)33(40)21-27)45(3)38(48)35(23-26-12-14-28-8-4-5-9-29(28)20-26)44(2)36(46)25-49-24-30-10-6-17-41-30/h4-5,8-9,12-15,20-21,30-31,34-35,41H,6-7,10-11,16-19,22-25H2,1-3H3,(H,42,47)
InChIKeyLBRGURPLIKYFDV-UHFFFAOYSA-N
XLogP3.93
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-methyl-N-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-(4-phenylphenyl)propanamide
CID 59057300
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037465
N-[3-(3,4-difluorophenyl)-1-oxo-1-(2-pyridin-4-ylethylamino)propan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-(4-phenylphenyl)propanamide
CID 20827530
N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22327165
(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 59057269
N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-yl-N-[1-oxo-1-(2-pyridin-4-ylethylamino)-3-thiophen-2-ylpropan-2-yl]propanamide
CID 20827566
(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 59057132
(E)-5-amino-5-ethyl-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylhept-2-enamide
CID 59057115
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 59057068
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-(2-piperidin-2-ylacetyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037471
(2R)-3-(2-fluorophenyl)-N-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-phenylmethoxypropanoyl]amino]propanamide
CID 54273797
(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 54244155

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide?
The IUPAC name of N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide (CID 20827211) is N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide is CN1CCCC1CCNC(=O)C(Cc1ccc(F)c(F)c1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC1CCCN1.
What is the InChIKey of N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide?
The InChIKey is LBRGURPLIKYFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F2N5O4/c1-43-19-7-11-31(43)16-18-42-37(47)34(22-27-13-15-32(39)33(40)21-27)45(3)38(48)35(23-26-12-14-28-8-4-5-9-29(28)20-26)44(2)36(46)25-49-24-30-10-6-17-41-30/h4-5,8-9,12-15,20-21,30-31,34-35,41H,6-7,10-11,16-19,22-25H2,1-3H3,(H,42,47).
What are the key properties of N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide?
N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide has a molecular weight of 677.84 g/mol, XLogP of 3.93, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-N-methyl-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 20827211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).