N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C29H30FN7O2 — CID 11364518

IUPACN-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(F)ccn2)cc2cn[nH]c12
InChIInChI=1S/C29H30FN7O2/c1-18-12-19(13-21-16-32-35-27(18)21)14-26(25-15-22(30)6-9-31-25)34-28(38)36-10-7-23(8-11-36)37-17-20-4-2-3-5-24(20)33-29(37)39/h2-6,9,12-13,15-16,23,26H,7-8,10-11,14,17H2,1H3,(H,32,35)(H,33,39)(H,34,38)
InChIKeyPIBOUPYRLFEQEI-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.91
Rot. Bonds5

About N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11364518) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11364518
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC NameN-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(F)ccn2)cc2cn[nH]c12
InChIInChI=1S/C29H30FN7O2/c1-18-12-19(13-21-16-32-35-27(18)21)14-26(25-15-22(30)6-9-31-25)34-28(38)36-10-7-23(8-11-36)37-17-20-4-2-3-5-24(20)33-29(37)39/h2-6,9,12-13,15-16,23,26H,7-8,10-11,14,17H2,1H3,(H,32,35)(H,33,39)(H,34,38)
InChIKeyPIBOUPYRLFEQEI-UHFFFAOYSA-N
XLogP4.91
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11364518) is N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(F)ccn2)cc2cn[nH]c12.
What is the InChIKey of N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is PIBOUPYRLFEQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-18-12-19(13-21-16-32-35-27(18)21)14-26(25-15-22(30)6-9-31-25)34-28(38)36-10-7-23(8-11-36)37-17-20-4-2-3-5-24(20)33-29(37)39/h2-6,9,12-13,15-16,23,26H,7-8,10-11,14,17H2,1H3,(H,32,35)(H,33,39)(H,34,38).
What are the key properties of N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11364518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).