[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone

C23H22ClFN4O2 — CID 58886220

IUPAC[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H22ClFN4O2/c24-19-2-1-3-20(25)18(19)13-31-21-10-16(11-28-22(21)27)14-4-6-15(7-5-14)23(30)29-9-8-17(26)12-29/h1-7,10-11,17H,8-9,12-13,26H2,(H2,27,28)/t17-/m0/s1
InChIKeyHKTCVSAVQLQBRP-KRWDZBQOSA-N
MW440.91 g/mol
LogP3.88
Rot. Bonds5

About [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone

[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone (PubChem CID 58886220) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
PubChem CID58886220
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H22ClFN4O2/c24-19-2-1-3-20(25)18(19)13-31-21-10-16(11-28-22(21)27)14-4-6-15(7-5-14)23(30)29-9-8-17(26)12-29/h1-7,10-11,17H,8-9,12-13,26H2,(H2,27,28)/t17-/m0/s1
InChIKeyHKTCVSAVQLQBRP-KRWDZBQOSA-N
XLogP3.88
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Related Compounds

[4-[6-amino-5-[(2-chloro-4-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886272
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(3-aminopyrrolidin-1-yl)methanone
CID 21111227
[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10004959
4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]benzoic acid
CID 10318129
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 58886024
[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone
CID 58886032
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 21111228
2-[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-1-[4-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 142774241
2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone
CID 91247830
[4-[6-amino-5-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 21111453
[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886205
3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine
CID 174488011

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone (CID 58886220) is [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
The InChIKey is HKTCVSAVQLQBRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c24-19-2-1-3-20(25)18(19)13-31-21-10-16(11-28-22(21)27)14-4-6-15(7-5-14)23(30)29-9-8-17(26)12-29/h1-7,10-11,17H,8-9,12-13,26H2,(H2,27,28)/t17-/m0/s1.
What are the key properties of [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone?
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone has a molecular weight of 440.91 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone is sourced from PubChem (CID 58886220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).