N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide

C27H30F6N4O3 — CID 155115823

IUPACN-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1c2c(nn1CCC1CC1)C[C@]1(CCCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C27H30F6N4O3/c28-26(29,30)10-2-12-40-18-6-7-19-17(13-18)3-1-9-25(19)14-20-22(24(39)35-25)23(34-21(38)15-27(31,32)33)37(36-20)11-8-16-4-5-16/h6-7,13,16H,1-5,8-12,14-15H2,(H,34,38)(H,35,39)/t25-/m0/s1
InChIKeySEWIFRATRBKSRF-VWLOTQADSA-N
MW572.55 g/mol
LogP5.81
Rot. Bonds9

About N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide

N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide (PubChem CID 155115823) has the molecular formula C27H30F6N4O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide
PubChem CID155115823
Molecular FormulaC27H30F6N4O3
Molecular Weight572.55 g/mol
Exact Mass572.22
IUPAC NameN-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1c2c(nn1CCC1CC1)C[C@]1(CCCc3cc(OCCCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C27H30F6N4O3/c28-26(29,30)10-2-12-40-18-6-7-19-17(13-18)3-1-9-25(19)14-20-22(24(39)35-25)23(34-21(38)15-27(31,32)33)37(36-20)11-8-16-4-5-16/h6-7,13,16H,1-5,8-12,14-15H2,(H,34,38)(H,35,39)/t25-/m0/s1
InChIKeySEWIFRATRBKSRF-VWLOTQADSA-N
XLogP5.81
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide (CID 155115823) is N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)Nc1c2c(nn1CCC1CC1)C[C@]1(CCCc3cc(OCCCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide?
The InChIKey is SEWIFRATRBKSRF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30F6N4O3/c28-26(29,30)10-2-12-40-18-6-7-19-17(13-18)3-1-9-25(19)14-20-22(24(39)35-25)23(34-21(38)15-27(31,32)33)37(36-20)11-8-16-4-5-16/h6-7,13,16H,1-5,8-12,14-15H2,(H,34,38)(H,35,39)/t25-/m0/s1.
What are the key properties of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide?
N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide has a molecular weight of 572.55 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 155115823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).