(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C30H34FN5O2 — CID 90430825

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)c(F)c4)cc32)CC1
InChIInChI=1S/C30H34FN5O2/c1-35-10-8-25(9-11-35)36-27-15-19(3-5-21(27)16-28(36)37)18-2-4-20(26(31)14-18)12-24(17-32)34-30(38)29-22-6-7-23(13-22)33-29/h2-5,14-15,22-25,29,33H,6-13,16H2,1H3,(H,34,38)/t22-,23+,24-,29-/m0/s1
InChIKeyNQWFIIUUUKGYJY-MVPDCNEZSA-N
MW515.63 g/mol
LogP3.17
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430825) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430825
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)c(F)c4)cc32)CC1
InChIInChI=1S/C30H34FN5O2/c1-35-10-8-25(9-11-35)36-27-15-19(3-5-21(27)16-28(36)37)18-2-4-20(26(31)14-18)12-24(17-32)34-30(38)29-22-6-7-23(13-22)33-29/h2-5,14-15,22-25,29,33H,6-13,16H2,1H3,(H,34,38)/t22-,23+,24-,29-/m0/s1
InChIKeyNQWFIIUUUKGYJY-MVPDCNEZSA-N
XLogP3.17
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430825) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)c(F)c4)cc32)CC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is NQWFIIUUUKGYJY-MVPDCNEZSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-35-10-8-25(9-11-35)36-27-15-19(3-5-21(27)16-28(36)37)18-2-4-20(26(31)14-18)12-24(17-32)34-30(38)29-22-6-7-23(13-22)33-29/h2-5,14-15,22-25,29,33H,6-13,16H2,1H3,(H,34,38)/t22-,23+,24-,29-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 515.63 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).