N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H27F3N6O2 — CID 146637376

IUPACN-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(C(F)(F)F)nn1C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1
InChIInChI=1S/C21H27F3N6O2/c1-20(2,3)26-17-7-6-13(11-25-17)18(31)30-9-8-14(12-30)28(4)19(32)15-10-16(21(22,23)24)27-29(15)5/h6-7,10-11,14H,8-9,12H2,1-5H3,(H,25,26)/t14-/m0/s1
InChIKeyPZTUUQFWGHZNIZ-AWEZNQCLSA-N
MW452.48 g/mol
LogP3.03
Rot. Bonds4

About N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 146637376) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID146637376
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC NameN-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(C(F)(F)F)nn1C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1
InChIInChI=1S/C21H27F3N6O2/c1-20(2,3)26-17-7-6-13(11-25-17)18(31)30-9-8-14(12-30)28(4)19(32)15-10-16(21(22,23)24)27-29(15)5/h6-7,10-11,14H,8-9,12H2,1-5H3,(H,25,26)/t14-/m0/s1
InChIKeyPZTUUQFWGHZNIZ-AWEZNQCLSA-N
XLogP3.03
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 146637376) is N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C(=O)c1cc(C(F)(F)F)nn1C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.
What is the InChIKey of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PZTUUQFWGHZNIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-20(2,3)26-17-7-6-13(11-25-17)18(31)30-9-8-14(12-30)28(4)19(32)15-10-16(21(22,23)24)27-29(15)5/h6-7,10-11,14H,8-9,12H2,1-5H3,(H,25,26)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 146637376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).