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

C27H27F3N6O3 — CID 174257383

IUPACN-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1c2c(nn1CCC1CC1)C[C@]1(CCCc3cc(OCC(F)(F)F)ccc31)NC2=O)c1cnccn1
InChIInChI=1S/C27H27F3N6O3/c28-27(29,30)15-39-18-5-6-19-17(12-18)2-1-8-26(19)13-20-22(25(38)34-26)23(36(35-20)11-7-16-3-4-16)33-24(37)21-14-31-9-10-32-21/h5-6,9-10,12,14,16H,1-4,7-8,11,13,15H2,(H,33,37)(H,34,38)/t26-/m0/s1
InChIKeyBRQSDSIHXYDHLU-SANMLTNESA-N
MW540.55 g/mol
LogP4.18
Rot. Bonds7

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

N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide (PubChem CID 174257383) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide
PubChem CID174257383
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC NameN-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1c2c(nn1CCC1CC1)C[C@]1(CCCc3cc(OCC(F)(F)F)ccc31)NC2=O)c1cnccn1
InChIInChI=1S/C27H27F3N6O3/c28-27(29,30)15-39-18-5-6-19-17(12-18)2-1-8-26(19)13-20-22(25(38)34-26)23(36(35-20)11-7-16-3-4-16)33-24(37)21-14-31-9-10-32-21/h5-6,9-10,12,14,16H,1-4,7-8,11,13,15H2,(H,33,37)(H,34,38)/t26-/m0/s1
InChIKeyBRQSDSIHXYDHLU-SANMLTNESA-N
XLogP4.18
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-4-methylthiadiazole-5-carboxamide
CID 155115395
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
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]-2-(1-methylpyrazol-4-yl)acetamide
CID 155115766
(3S)-2'-(2-cyclopropylethyl)-N-(1,1-dioxothietan-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
CID 147853060
N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 155115554
(3S)-2'-(2-cyclopropylethyl)-4'-oxo-N-(oxolan-3-yl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
CID 155115863
N-[(3S)-2'-(2-cyclopropylethyl)-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 163935597
2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
CID 155115643
N-[(3S)-2'-(2-ethoxyethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 155115398
N-[(3R)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 155115945
N-[(3S)-2'-(2-cyclopropylethyl)-7-fluoro-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 146607160
N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 166987878

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide (CID 174257383) is N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide is O=C(Nc1c2c(nn1CCC1CC1)C[C@]1(CCCc3cc(OCC(F)(F)F)ccc31)NC2=O)c1cnccn1.
What is the InChIKey of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide?
The InChIKey is BRQSDSIHXYDHLU-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F3N6O3/c28-27(29,30)15-39-18-5-6-19-17(12-18)2-1-8-26(19)13-20-22(25(38)34-26)23(36(35-20)11-7-16-3-4-16)33-24(37)21-14-31-9-10-32-21/h5-6,9-10,12,14,16H,1-4,7-8,11,13,15H2,(H,33,37)(H,34,38)/t26-/m0/s1.
What are the key properties of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide?
N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide has a molecular weight of 540.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174257383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).