(3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

C32H26F6N4O2 — CID 140641963

IUPAC(3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESNC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC2CC2)cc1)n1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C32H26F6N4O2/c33-17-10-15(11-18(34)13-17)12-23(26-21(2-1-9-40-26)16-3-5-19(6-4-16)44-20-7-8-20)28(31(39)43)42-29-25(27(41-42)30(35)36)22-14-24(22)32(29,37)38/h1-6,9-11,13,20,22-24,28,30H,7-8,12,14H2,(H2,39,43)/t22?,23-,24?,28?/m1/s1
InChIKeyVPMLAEACJWGQPD-NPSMASAXSA-N
MW612.57 g/mol
LogP6.96
Rot. Bonds10

About (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140641963) has the molecular formula C32H26F6N4O2 and a molecular weight of 612.57 g/mol. Its IUPAC name is (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
PubChem CID140641963
Molecular FormulaC32H26F6N4O2
Molecular Weight612.57 g/mol
Exact Mass612.20
IUPAC Name(3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESNC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC2CC2)cc1)n1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C32H26F6N4O2/c33-17-10-15(11-18(34)13-17)12-23(26-21(2-1-9-40-26)16-3-5-19(6-4-16)44-20-7-8-20)28(31(39)43)42-29-25(27(41-42)30(35)36)22-14-24(22)32(29,37)38/h1-6,9-11,13,20,22-24,28,30H,7-8,12,14H2,(H2,39,43)/t22?,23-,24?,28?/m1/s1
InChIKeyVPMLAEACJWGQPD-NPSMASAXSA-N
XLogP6.96
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.57
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide with MolForge

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Related Compounds

N-(1-(difluoromethyl)-1H-pyrazol-4-yl)-2-((1R,3s,5S,6r)-3-((6-fluoroquinolin-4-yl)oxy)-bicyclo[3.1.0]hexan-6-yl)butanamide
CID 156514304
2-((1R,3s,5S,6r)-3-((6-fluoroquinolin-4-yl)oxy)-bicyclo[3.1.0]hexan-6-yl)-N-(1-(trifluoromethyl)-1H-pyrazol-4-yl)propanamide
CID 146318360
2-((1R,3s,5S,6r)-3-((6-fluoroquinolin-4-yl)oxy)-bicyclo[3.1.0]hexan-6-yl)-N-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)-propanamide
CID 146318363
2-((1R,3s,5S,6r)-3-((6-fluoroquinolin-4-yl)oxy)-bicyclo[3.1.0]hexan-6-yl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-propanamide
CID 146318366
2-((1R,3s,5S,6r)-3-((6-fluoroquinolin-4-yl)-oxy)bicyclo[3.1.0]hexan-6-yl)-N-(1-phenyl-1H-pyrazol-4-yl)propanamide
CID 146318504
2-cyclopropyl-N-(1-(difluoromethyl)-1H-pyrazol-4-yl)-2-((1R,3s,5S,6r)-3-((6-fluoroquinolin-4-yl)oxy)-bicyclo[3.1.0]hexan-6-yl)acetamide
CID 153315589
N-(1-(difluoromethyl)-1H-pyrazol-4-yl)-2-((1R,3s,5S,6r)-3-((6-fluoroquinolin-4-yl)oxy)-bicyclo[3.1.0]hexan-6-yl)-propanamide
CID 156514299
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71186841
N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71186844
2-[4,5-diethyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)pyridin-2-yl]ethyl]acetamide
CID 71204535
N-[(1S)-1-[3-(4-cyclopropyloxyphenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 89350992
N-[(1S)-1-[3-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 89351029

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The IUPAC name of (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140641963) is (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.
What is the SMILES notation for (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The canonical SMILES for (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC2CC2)cc1)n1nc(C(F)F)c2c1C(F)(F)C1CC21.
What is the InChIKey of (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The InChIKey is VPMLAEACJWGQPD-NPSMASAXSA-N. The full InChI is InChI=1S/C32H26F6N4O2/c33-17-10-15(11-18(34)13-17)12-23(26-21(2-1-9-40-26)16-3-5-19(6-4-16)44-20-7-8-20)28(31(39)43)42-29-25(27(41-42)30(35)36)22-14-24(22)32(29,37)38/h1-6,9-11,13,20,22-24,28,30H,7-8,12,14H2,(H2,39,43)/t22?,23-,24?,28?/m1/s1.
What are the key properties of (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
(3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 612.57 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-cyclopropyloxyphenyl)-2-pyridinyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140641963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).