N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

C28H34ClF3N6O4 — CID 53374642

IUPACN-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESC[C@@H](N1N=C2CCN(C(=O)C(COCc3cccc(Cl)c3)NC(=O)C(C)(C)N)CC2([C@@H]2C=CC=CN2)C1=O)C(F)(F)F
InChIInChI=1S/C28H34ClF3N6O4/c1-17(28(30,31)32)38-25(41)27(21-9-4-5-11-34-21)16-37(12-10-22(27)36-38)23(39)20(35-24(40)26(2,3)33)15-42-14-18-7-6-8-19(29)13-18/h4-9,11,13,17,20-21,34H,10,12,14-16,33H2,1-3H3,(H,35,40)/t17-,20?,21+,27?/m1/s1
InChIKeyCVENVLCDWOSMIQ-YQVPLZGNSA-N
MW611.07 g/mol
LogP2.49
Rot. Bonds9

About N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 53374642) has the molecular formula C28H34ClF3N6O4 and a molecular weight of 611.07 g/mol. Its IUPAC name is N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
PubChem CID53374642
Molecular FormulaC28H34ClF3N6O4
Molecular Weight611.07 g/mol
Exact Mass610.23
IUPAC NameN-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESC[C@@H](N1N=C2CCN(C(=O)C(COCc3cccc(Cl)c3)NC(=O)C(C)(C)N)CC2([C@@H]2C=CC=CN2)C1=O)C(F)(F)F
InChIInChI=1S/C28H34ClF3N6O4/c1-17(28(30,31)32)38-25(41)27(21-9-4-5-11-34-21)16-37(12-10-22(27)36-38)23(39)20(35-24(40)26(2,3)33)15-42-14-18-7-6-8-19(29)13-18/h4-9,11,13,17,20-21,34H,10,12,14-16,33H2,1-3H3,(H,35,40)/t17-,20?,21+,27?/m1/s1
InChIKeyCVENVLCDWOSMIQ-YQVPLZGNSA-N
XLogP2.49
TPSA129.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.07
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 53374642) is N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is C[C@@H](N1N=C2CCN(C(=O)C(COCc3cccc(Cl)c3)NC(=O)C(C)(C)N)CC2([C@@H]2C=CC=CN2)C1=O)C(F)(F)F.
What is the InChIKey of N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The InChIKey is CVENVLCDWOSMIQ-YQVPLZGNSA-N. The full InChI is InChI=1S/C28H34ClF3N6O4/c1-17(28(30,31)32)38-25(41)27(21-9-4-5-11-34-21)16-37(12-10-22(27)36-38)23(39)20(35-24(40)26(2,3)33)15-42-14-18-7-6-8-19(29)13-18/h4-9,11,13,17,20-21,34H,10,12,14-16,33H2,1-3H3,(H,35,40)/t17-,20?,21+,27?/m1/s1.
What are the key properties of N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 611.07 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3a-[(2S)-1,2-dihydropyridin-2-yl]-3-oxo-2-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(3-chlorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 53374642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).