[[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate

C18H16ClFN6O — CID 126755183

IUPAC[[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate
SMILES[H]/N=C(\N)ON[C@@H]1C[C@@H]1c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F
InChIInChI=1S/C18H16ClFN6O/c19-10-5-9-3-4-23-17(16(9)24-8-10)25-11-1-2-14(20)12(6-11)13-7-15(13)26-27-18(21)22/h1-6,8,13,15,26H,7H2,(H3,21,22)(H,23,25)/t13-,15-/m1/s1
InChIKeyPZGJTYIFHCBANC-UKRRQHHQSA-N
MW386.82 g/mol
LogP3.44
Rot. Bonds5

About [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate

[[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate (PubChem CID 126755183) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate.

Molecular Properties

Compound Name[[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate
PubChem CID126755183
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC Name[[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate
SMILES[H]/N=C(\N)ON[C@@H]1C[C@@H]1c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F
InChIInChI=1S/C18H16ClFN6O/c19-10-5-9-3-4-23-17(16(9)24-8-10)25-11-1-2-14(20)12(6-11)13-7-15(13)26-27-18(21)22/h1-6,8,13,15,26H,7H2,(H3,21,22)(H,23,25)/t13-,15-/m1/s1
InChIKeyPZGJTYIFHCBANC-UKRRQHHQSA-N
XLogP3.44
TPSA108.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate?
The IUPAC name of [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate (CID 126755183) is [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate.
What is the SMILES notation for [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate?
The canonical SMILES for [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate is [H]/N=C(\N)ON[C@@H]1C[C@@H]1c1cc(Nc2nccc3cc(Cl)cnc23)ccc1F.
What is the InChIKey of [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate?
The InChIKey is PZGJTYIFHCBANC-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H16ClFN6O/c19-10-5-9-3-4-23-17(16(9)24-8-10)25-11-1-2-14(20)12(6-11)13-7-15(13)26-27-18(21)22/h1-6,8,13,15,26H,7H2,(H3,21,22)(H,23,25)/t13-,15-/m1/s1.
What are the key properties of [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate?
[[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate has a molecular weight of 386.82 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R)-2-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]cyclopropyl]amino] carbamimidate is sourced from PubChem (CID 126755183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).