N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide

C24H31F3N6O2 — CID 24794624

IUPACN-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C24H31F3N6O2/c1-13(2)30-16-5-7-21(20(11-16)31-14(3)34)33-9-8-19(23(33)35)32-22-17-10-15(24(25,26)27)4-6-18(17)28-12-29-22/h4,6,10,12-13,16,19-21,30H,5,7-9,11H2,1-3H3,(H,31,34)(H,28,29,32)/t16-,19+,20-,21+/m1/s1
InChIKeySBACNZXDGSTOEH-RCOXNQKVSA-N
MW492.55 g/mol
LogP3.09
Rot. Bonds6

About N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide

N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide (PubChem CID 24794624) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide
PubChem CID24794624
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC NameN-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C24H31F3N6O2/c1-13(2)30-16-5-7-21(20(11-16)31-14(3)34)33-9-8-19(23(33)35)32-22-17-10-15(24(25,26)27)4-6-18(17)28-12-29-22/h4,6,10,12-13,16,19-21,30H,5,7-9,11H2,1-3H3,(H,31,34)(H,28,29,32)/t16-,19+,20-,21+/m1/s1
InChIKeySBACNZXDGSTOEH-RCOXNQKVSA-N
XLogP3.09
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide (CID 24794624) is N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide is CC(=O)N[C@@H]1C[C@H](NC(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide?
The InChIKey is SBACNZXDGSTOEH-RCOXNQKVSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-13(2)30-16-5-7-21(20(11-16)31-14(3)34)33-9-8-19(23(33)35)32-22-17-10-15(24(25,26)27)4-6-18(17)28-12-29-22/h4,6,10,12-13,16,19-21,30H,5,7-9,11H2,1-3H3,(H,31,34)(H,28,29,32)/t16-,19+,20-,21+/m1/s1.
What are the key properties of N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide?
N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide has a molecular weight of 492.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5R)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide is sourced from PubChem (CID 24794624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).