1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

C29H32F4N6O3 — CID 23654998

IUPAC1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(c2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc3cc(F)ccc23)CC1
InChIInChI=1S/C29H32F4N6O3/c1-37(2)27(41)19-9-12-38(13-10-19)26-23-8-5-20(30)16-24(23)35-28(36-26)34-21-11-14-39(17-21)25(40)15-18-3-6-22(7-4-18)42-29(31,32)33/h3-8,16,19,21H,9-15,17H2,1-2H3,(H,34,35,36)/t21-/m0/s1
InChIKeyJORRWMLMBZLQPG-NRFANRHFSA-N
MW588.61 g/mol
LogP4.23
Rot. Bonds7

About 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 23654998) has the molecular formula C29H32F4N6O3 and a molecular weight of 588.61 g/mol. Its IUPAC name is 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID23654998
Molecular FormulaC29H32F4N6O3
Molecular Weight588.61 g/mol
Exact Mass588.25
IUPAC Name1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(c2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc3cc(F)ccc23)CC1
InChIInChI=1S/C29H32F4N6O3/c1-37(2)27(41)19-9-12-38(13-10-19)26-23-8-5-20(30)16-24(23)35-28(36-26)34-21-11-14-39(17-21)25(40)15-18-3-6-22(7-4-18)42-29(31,32)33/h3-8,16,19,21H,9-15,17H2,1-2H3,(H,34,35,36)/t21-/m0/s1
InChIKeyJORRWMLMBZLQPG-NRFANRHFSA-N
XLogP4.23
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 23654998) is 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(c2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)nc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is JORRWMLMBZLQPG-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32F4N6O3/c1-37(2)27(41)19-9-12-38(13-10-19)26-23-8-5-20(30)16-24(23)35-28(36-26)34-21-11-14-39(17-21)25(40)15-18-3-6-22(7-4-18)42-29(31,32)33/h3-8,16,19,21H,9-15,17H2,1-2H3,(H,34,35,36)/t21-/m0/s1.
What are the key properties of 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 588.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 23654998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).