(1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C26H25ClFN5O3 — CID 172564470

IUPAC(1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OCC3CCC3)nc2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2
InChIInChI=1S/C26H25ClFN5O3/c27-19-11-21(20(28)10-18(19)15-4-7-24(29-12-15)36-13-14-2-1-3-14)30-26(35)33-17-5-6-22(33)25-16(8-17)9-23(34)31-32-25/h4,7,9-12,14,17,22H,1-3,5-6,8,13H2,(H,30,35)(H,31,34)/t17-,22+/m0/s1
InChIKeyOGJITQOYYODHFW-HTAPYJJXSA-N
MW509.97 g/mol
LogP5.10
Rot. Bonds5

About (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564470) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
PubChem CID172564470
Molecular FormulaC26H25ClFN5O3
Molecular Weight509.97 g/mol
Exact Mass509.16
IUPAC Name(1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OCC3CCC3)nc2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2
InChIInChI=1S/C26H25ClFN5O3/c27-19-11-21(20(28)10-18(19)15-4-7-24(29-12-15)36-13-14-2-1-3-14)30-26(35)33-17-5-6-22(33)25-16(8-17)9-23(34)31-32-25/h4,7,9-12,14,17,22H,1-3,5-6,8,13H2,(H,30,35)(H,31,34)/t17-,22+/m0/s1
InChIKeyOGJITQOYYODHFW-HTAPYJJXSA-N
XLogP5.10
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The IUPAC name of (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564470) is (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The canonical SMILES for (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is O=C(Nc1cc(Cl)c(-c2ccc(OCC3CCC3)nc2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2.
What is the InChIKey of (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The InChIKey is OGJITQOYYODHFW-HTAPYJJXSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c27-19-11-21(20(28)10-18(19)15-4-7-24(29-12-15)36-13-14-2-1-3-14)30-26(35)33-17-5-6-22(33)25-16(8-17)9-23(34)31-32-25/h4,7,9-12,14,17,22H,1-3,5-6,8,13H2,(H,30,35)(H,31,34)/t17-,22+/m0/s1.
What are the key properties of (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
(1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 509.97 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[5-chloro-4-[6-(cyclobutylmethoxy)-3-pyridinyl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).