3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide

C27H23ClF3N5O — CID 140837074

IUPAC3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CC[C@@H](N)[C@H](F)C2)c1
InChIInChI=1S/C27H23ClF3N5O/c1-13-4-15(8-17(29)5-13)25-26(36-3-2-23(32)22(31)12-36)20-10-19(21(28)11-24(20)34-35-25)14-6-16(27(33)37)9-18(30)7-14/h4-11,22-23H,2-3,12,32H2,1H3,(H2,33,37)/t22-,23-/m1/s1
InChIKeyPLBLUUNFOQMYEL-DHIUTWEWSA-N
MW525.96 g/mol
LogP5.18
Rot. Bonds4

About 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide

3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 140837074) has the molecular formula C27H23ClF3N5O and a molecular weight of 525.96 g/mol. Its IUPAC name is 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
PubChem CID140837074
Molecular FormulaC27H23ClF3N5O
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Name3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CC[C@@H](N)[C@H](F)C2)c1
InChIInChI=1S/C27H23ClF3N5O/c1-13-4-15(8-17(29)5-13)25-26(36-3-2-23(32)22(31)12-36)20-10-19(21(28)11-24(20)34-35-25)14-6-16(27(33)37)9-18(30)7-14/h4-11,22-23H,2-3,12,32H2,1H3,(H2,33,37)/t22-,23-/m1/s1
InChIKeyPLBLUUNFOQMYEL-DHIUTWEWSA-N
XLogP5.18
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide (CID 140837074) is 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is Cc1cc(F)cc(-c2nnc3cc(Cl)c(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CC[C@@H](N)[C@H](F)C2)c1.
What is the InChIKey of 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is PLBLUUNFOQMYEL-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H23ClF3N5O/c1-13-4-15(8-17(29)5-13)25-26(36-3-2-23(32)22(31)12-36)20-10-19(21(28)11-24(20)34-35-25)14-6-16(27(33)37)9-18(30)7-14/h4-11,22-23H,2-3,12,32H2,1H3,(H2,33,37)/t22-,23-/m1/s1.
What are the key properties of 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide?
3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 525.96 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 140837074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).