N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide

N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide (PubChem CID 123856955) has the molecular formula C63H50F8N8O5 and a molecular weight of 1151.13 g/mol. Its IUPAC name is N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name	N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
PubChem CID	123856955
Molecular Formula	C63H50F8N8O5
Molecular Weight	1151.13 g/mol
Exact Mass	1150.38
IUPAC Name	N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
SMILES	CC(Cc1cccc2c1NC(=O)C21CC1C(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(N)=O)c1)Oc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
InChI	InChI=1S/C63H50F8N8O5/c1-31(18-36-7-3-11-46-53(36)77-61(83)62(46)29-48(62)60(82)76-50(24-33-21-40(66)27-41(67)22-33)55-44(10-5-17-74-55)35-6-2-8-37(25-35)59(72)81)84-42-14-12-34(13-15-42)43-9-4-16-73-54(43)49(23-32-19-38(64)26-39(65)20-32)75-51(80)30-79-57-52(56(78-79)58(68)69)45-28-47(45)63(57,70)71/h2-17,19-22,25-27,31,45,47-50,58H,18,23-24,28-30H2,1H3,(H2,72,81)(H,75,80)(H,76,82)(H,77,83)
InChIKey	OOZRYVPITMLKNT-UHFFFAOYSA-N
XLogP	11.23
TPSA	183.22 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	19
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.13
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Analyze N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide?

The IUPAC name of N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide (CID 123856955) is N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide.

What is the SMILES notation for N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide?

The canonical SMILES for N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide is CC(Cc1cccc2c1NC(=O)C21CC1C(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(N)=O)c1)Oc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.

What is the InChIKey of N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide?

The InChIKey is OOZRYVPITMLKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H50F8N8O5/c1-31(18-36-7-3-11-46-53(36)77-61(83)62(46)29-48(62)60(82)76-50(24-33-21-40(66)27-41(67)22-33)55-44(10-5-17-74-55)35-6-2-8-37(25-35)59(72)81)84-42-14-12-34(13-15-42)43-9-4-16-73-54(43)49(23-32-19-38(64)26-39(65)20-32)75-51(80)30-79-57-52(56(78-79)58(68)69)45-28-47(45)63(57,70)71/h2-17,19-22,25-27,31,45,47-50,58H,18,23-24,28-30H2,1H3,(H2,72,81)(H,75,80)(H,76,82)(H,77,83).

What are the key properties of N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide?

Where does this data come from?

All data for N-[1-[3-(3-carbamoylphenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-7-[2-[4-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]phenoxy]propyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 123856955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).