N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride

C23H22Cl2F4N4O — CID 170647630

IUPACN-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride
SMILESCl.Cl.N[C@H]1CCC[C@@H]1Nc1ccncc1NC(=O)c1ccc(F)c(-c2c(F)cccc2F)c1F
InChIInChI=1S/C23H20F4N4O.2ClH/c24-13-3-1-4-14(25)20(13)21-15(26)8-7-12(22(21)27)23(32)31-19-11-29-10-9-18(19)30-17-6-2-5-16(17)28;;/h1,3-4,7-11,16-17H,2,5-6,28H2,(H,29,30)(H,31,32);2*1H/t16-,17-;;/m0../s1
InChIKeyOVNBJNJZZWNRKR-SZKOKKDDSA-N
MW517.35 g/mol
LogP5.69
Rot. Bonds5

About N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride

N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride (PubChem CID 170647630) has the molecular formula C23H22Cl2F4N4O and a molecular weight of 517.35 g/mol. Its IUPAC name is N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride
PubChem CID170647630
Molecular FormulaC23H22Cl2F4N4O
Molecular Weight517.35 g/mol
Exact Mass516.11
IUPAC NameN-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride
SMILESCl.Cl.N[C@H]1CCC[C@@H]1Nc1ccncc1NC(=O)c1ccc(F)c(-c2c(F)cccc2F)c1F
InChIInChI=1S/C23H20F4N4O.2ClH/c24-13-3-1-4-14(25)20(13)21-15(26)8-7-12(22(21)27)23(32)31-19-11-29-10-9-18(19)30-17-6-2-5-16(17)28;;/h1,3-4,7-11,16-17H,2,5-6,28H2,(H,29,30)(H,31,32);2*1H/t16-,17-;;/m0../s1
InChIKeyOVNBJNJZZWNRKR-SZKOKKDDSA-N
XLogP5.69
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.35
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(1S,2S)-2-aminocyclopentyl]oxy-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide
CID 170647889
N-(4-amino-3-pyridinyl)-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride
CID 170647620
N-[4-(3-aminopropyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide
CID 170647714
N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
CID 170647838
N-[4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide
CID 170647649
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
CID 170647601
3-(4-amino-2,6-difluorophenyl)-N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 169262346
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
CID 169262231
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide
CID 169262339
4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoic acid
CID 169262239
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
CID 169262299
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262223

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride?
The IUPAC name of N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride (CID 170647630) is N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride.
What is the SMILES notation for N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride?
The canonical SMILES for N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride is Cl.Cl.N[C@H]1CCC[C@@H]1Nc1ccncc1NC(=O)c1ccc(F)c(-c2c(F)cccc2F)c1F.
What is the InChIKey of N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride?
The InChIKey is OVNBJNJZZWNRKR-SZKOKKDDSA-N. The full InChI is InChI=1S/C23H20F4N4O.2ClH/c24-13-3-1-4-14(25)20(13)21-15(26)8-7-12(22(21)27)23(32)31-19-11-29-10-9-18(19)30-17-6-2-5-16(17)28;;/h1,3-4,7-11,16-17H,2,5-6,28H2,(H,29,30)(H,31,32);2*1H/t16-,17-;;/m0../s1.
What are the key properties of N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride?
N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride has a molecular weight of 517.35 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2S)-2-aminocyclopentyl]amino]-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide;dihydrochloride is sourced from PubChem (CID 170647630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).