(1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C26H25ClFN5O3 — CID 172564260

IUPAC(1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OC3CCNC3)nc2)cc1F)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIInChI=1S/C26H25ClFN5O3/c27-20-10-22(21(28)9-18(20)14-1-4-25(31-11-14)36-17-5-6-29-12-17)32-26(35)33-16-2-3-23(33)19-13-30-24(34)8-15(19)7-16/h1,4,8-11,13,16-17,23,29H,2-3,5-7,12H2,(H,30,34)(H,32,35)/t16-,17?,23+/m0/s1
InChIKeyRKVDDNUSFOXXLE-BJZPFVDKSA-N
MW509.97 g/mol
LogP4.26
Rot. Bonds4

About (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564260) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
PubChem CID172564260
Molecular FormulaC26H25ClFN5O3
Molecular Weight509.97 g/mol
Exact Mass509.16
IUPAC Name(1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
SMILESO=C(Nc1cc(Cl)c(-c2ccc(OC3CCNC3)nc2)cc1F)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIInChI=1S/C26H25ClFN5O3/c27-20-10-22(21(28)9-18(20)14-1-4-25(31-11-14)36-17-5-6-29-12-17)32-26(35)33-16-2-3-23(33)19-13-30-24(34)8-15(19)7-16/h1,4,8-11,13,16-17,23,29H,2-3,5-7,12H2,(H,30,34)(H,32,35)/t16-,17?,23+/m0/s1
InChIKeyRKVDDNUSFOXXLE-BJZPFVDKSA-N
XLogP4.26
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[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-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The IUPAC name of (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564260) is (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The canonical SMILES for (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is O=C(Nc1cc(Cl)c(-c2ccc(OC3CCNC3)nc2)cc1F)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2.
What is the InChIKey of (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
The InChIKey is RKVDDNUSFOXXLE-BJZPFVDKSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c27-20-10-22(21(28)9-18(20)14-1-4-25(31-11-14)36-17-5-6-29-12-17)32-26(35)33-16-2-3-23(33)19-13-30-24(34)8-15(19)7-16/h1,4,8-11,13,16-17,23,29H,2-3,5-7,12H2,(H,30,34)(H,32,35)/t16-,17?,23+/m0/s1.
What are the key properties of (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?
(1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 509.97 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[5-chloro-2-fluoro-4-(6-pyrrolidin-3-yloxy-3-pyridinyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).