2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine

C27H22ClFN6 — CID 53345724

IUPAC2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CC[C@@H](n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)C1
InChIInChI=1S/C27H22ClFN6/c1-34-8-6-21(16-34)35-15-19(14-32-35)17-9-18(13-30-12-17)23-11-26(24-10-20(28)4-5-25(24)29)33-27-22(23)3-2-7-31-27/h2-5,7,9-15,21H,6,8,16H2,1H3/t21-/m1/s1
InChIKeyONTBPMQUODDATN-OAQYLSRUSA-N
MW484.97 g/mol
LogP5.89
Rot. Bonds4

About 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 53345724) has the molecular formula C27H22ClFN6 and a molecular weight of 484.97 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
PubChem CID53345724
Molecular FormulaC27H22ClFN6
Molecular Weight484.97 g/mol
Exact Mass484.16
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CC[C@@H](n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)C1
InChIInChI=1S/C27H22ClFN6/c1-34-8-6-21(16-34)35-15-19(14-32-35)17-9-18(13-30-12-17)23-11-26(24-10-20(28)4-5-25(24)29)33-27-22(23)3-2-7-31-27/h2-5,7,9-15,21H,6,8,16H2,1H3/t21-/m1/s1
InChIKeyONTBPMQUODDATN-OAQYLSRUSA-N
XLogP5.89
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.97
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine (CID 53345724) is 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is CN1CC[C@@H](n2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)C1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is ONTBPMQUODDATN-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H22ClFN6/c1-34-8-6-21(16-34)35-15-19(14-32-35)17-9-18(13-30-12-17)23-11-26(24-10-20(28)4-5-25(24)29)33-27-22(23)3-2-7-31-27/h2-5,7,9-15,21H,6,8,16H2,1H3/t21-/m1/s1.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 484.97 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[5-[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 53345724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).