6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium

C45H53FN9O4+ — CID 176713139

IUPAC6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium
SMILESCNC(=O)N1CCC[C@@H](N(C(=O)NCc2ccc3cc(C#[N+]C4CC4N(C(=O)NCc4ccc5ccc(F)cc5c4)[C@@H]4CCCN(C(=O)NC)C4)ccc3c2)C2CC2)C1
InChIInChI=1S/C45H52FN9O4/c1-47-42(56)52-17-3-5-38(27-52)54(37-15-16-37)44(58)50-25-30-9-12-33-19-29(8-11-34(33)20-30)24-49-40-23-41(40)55(39-6-4-18-53(28-39)43(57)48-2)45(59)51-26-31-7-10-32-13-14-36(46)22-35(32)21-31/h7-14,19-22,37-41H,3-6,15-18,23,25-28H2,1-2H3,(H3-,47,48,50,51,56,57,58,59)/p+1/t38-,39-,40?,41?/m1/s1
InChIKeyBPIFGYBNBONWJC-HXNOGGBRSA-O
MW802.98 g/mol
LogP6.45
Rot. Bonds8

About 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium

6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium (PubChem CID 176713139) has the molecular formula C45H53FN9O4+ and a molecular weight of 802.98 g/mol. Its IUPAC name is 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium.

Molecular Properties

Compound Name6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium
PubChem CID176713139
Molecular FormulaC45H53FN9O4+
Molecular Weight802.98 g/mol
Exact Mass802.42
IUPAC Name6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium
SMILESCNC(=O)N1CCC[C@@H](N(C(=O)NCc2ccc3cc(C#[N+]C4CC4N(C(=O)NCc4ccc5ccc(F)cc5c4)[C@@H]4CCCN(C(=O)NC)C4)ccc3c2)C2CC2)C1
InChIInChI=1S/C45H52FN9O4/c1-47-42(56)52-17-3-5-38(27-52)54(37-15-16-37)44(58)50-25-30-9-12-33-19-29(8-11-34(33)20-30)24-49-40-23-41(40)55(39-6-4-18-53(28-39)43(57)48-2)45(59)51-26-31-7-10-32-13-14-36(46)22-35(32)21-31/h7-14,19-22,37-41H,3-6,15-18,23,25-28H2,1-2H3,(H3-,47,48,50,51,56,57,58,59)/p+1/t38-,39-,40?,41?/m1/s1
InChIKeyBPIFGYBNBONWJC-HXNOGGBRSA-O
XLogP6.45
TPSA133.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-cyanonaphthalen-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176713128
3-[cyclopropyl-[(6,8-difluoronaphthalen-2-yl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide;3-[cyclopropyl-[(7-methylnaphthalen-2-yl)methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
CID 176713112
3-[cyclopropyl-[(7-methylnaphthalen-2-yl)methylcarbamoyl]amino]-N,5-dimethylpiperidine-1-carboxamide
CID 176713165
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
(3R)-3-[(5-chloro-6-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 176708435
3-[cyclopropyl(2H-indazol-3-ylmethylcarbamoyl)amino]-N-methylpiperidine-1-carboxamide
CID 176708224
3-[cyclopropyl-[(5-ethyl-1H-indol-2-yl)methylcarbamoyl]amino]piperidine-1-carboxamide
CID 176708330
(3S,5R)-3-cyano-5-[cyclopropyl-[(4-ethyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091907
(3R)-3-[(5-bromo-3-fluoro-1H-indol-2-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxamide
CID 176708355
2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122000969
(5R)-5-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-3-fluoro-3-hydroxy-N-methylpiperidine-1-carboxamide
CID 174347304
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648

Frequently Asked Questions

What is the IUPAC name of 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium?
The IUPAC name of 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium (CID 176713139) is 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium.
What is the SMILES notation for 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium?
The canonical SMILES for 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium is CNC(=O)N1CCC[C@@H](N(C(=O)NCc2ccc3cc(C#[N+]C4CC4N(C(=O)NCc4ccc5ccc(F)cc5c4)[C@@H]4CCCN(C(=O)NC)C4)ccc3c2)C2CC2)C1.
What is the InChIKey of 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium?
The InChIKey is BPIFGYBNBONWJC-HXNOGGBRSA-O. The full InChI is InChI=1S/C45H52FN9O4/c1-47-42(56)52-17-3-5-38(27-52)54(37-15-16-37)44(58)50-25-30-9-12-33-19-29(8-11-34(33)20-30)24-49-40-23-41(40)55(39-6-4-18-53(28-39)43(57)48-2)45(59)51-26-31-7-10-32-13-14-36(46)22-35(32)21-31/h7-14,19-22,37-41H,3-6,15-18,23,25-28H2,1-2H3,(H3-,47,48,50,51,56,57,58,59)/p+1/t38-,39-,40?,41?/m1/s1.
What are the key properties of 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium?
6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium has a molecular weight of 802.98 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[cyclopropyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]carbamoyl]amino]methyl]-N-[2-[(7-fluoronaphthalen-2-yl)methylcarbamoyl-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]amino]cyclopropyl]naphthalene-2-carbonitrilium is sourced from PubChem (CID 176713139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).