(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C28H34FN5O3S — CID 90430442

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOCCN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1
InChIInChI=1S/C28H34FN5O3S/c1-37-11-10-33-6-8-34(9-7-33)28(36)25-15-21(17-38-25)18-2-3-19(24(29)14-18)12-23(16-30)32-27(35)26-20-4-5-22(13-20)31-26/h2-3,14-15,17,20,22-23,26,31H,4-13H2,1H3,(H,32,35)/t20-,22+,23-,26-/m0/s1
InChIKeyNMBMMMBGRONBTI-VBZBYZBJSA-N
MW539.68 g/mol
LogP2.65
Rot. Bonds9

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430442) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-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-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430442
Molecular FormulaC28H34FN5O3S
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOCCN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1
InChIInChI=1S/C28H34FN5O3S/c1-37-11-10-33-6-8-34(9-7-33)28(36)25-15-21(17-38-25)18-2-3-19(24(29)14-18)12-23(16-30)32-27(35)26-20-4-5-22(13-20)31-26/h2-3,14-15,17,20,22-23,26,31H,4-13H2,1H3,(H,32,35)/t20-,22+,23-,26-/m0/s1
InChIKeyNMBMMMBGRONBTI-VBZBYZBJSA-N
XLogP2.65
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-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-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430442) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-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-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-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-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is COCCN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is NMBMMMBGRONBTI-VBZBYZBJSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-37-11-10-33-6-8-34(9-7-33)28(36)25-15-21(17-38-25)18-2-3-19(24(29)14-18)12-23(16-30)32-27(35)26-20-4-5-22(13-20)31-26/h2-3,14-15,17,20,22-23,26,31H,4-13H2,1H3,(H,32,35)/t20-,22+,23-,26-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).