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

C26H30FN5O2S — CID 90443275

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(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/C26H30FN5O2S/c1-31-6-8-32(9-7-31)26(34)23-13-19(15-35-23)16-2-3-17(22(27)12-16)10-21(14-28)30-25(33)24-18-4-5-20(11-18)29-24/h2-3,12-13,15,18,20-21,24,29H,4-11H2,1H3,(H,30,33)/t18-,20+,21-,24-/m0/s1
InChIKeyNGMZWVPZCPOOFW-UQWVPHONSA-N
MW495.62 g/mol
LogP2.63
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90443275) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90443275
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(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/C26H30FN5O2S/c1-31-6-8-32(9-7-31)26(34)23-13-19(15-35-23)16-2-3-17(22(27)12-16)10-21(14-28)30-25(33)24-18-4-5-20(11-18)29-24/h2-3,12-13,15,18,20-21,24,29H,4-11H2,1H3,(H,30,33)/t18-,20+,21-,24-/m0/s1
InChIKeyNGMZWVPZCPOOFW-UQWVPHONSA-N
XLogP2.63
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-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-[5-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90443275) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-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-methylpiperazine-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-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCN(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-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is NGMZWVPZCPOOFW-UQWVPHONSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-31-6-8-32(9-7-31)26(34)23-13-19(15-35-23)16-2-3-17(22(27)12-16)10-21(14-28)30-25(33)24-18-4-5-20(11-18)29-24/h2-3,12-13,15,18,20-21,24,29H,4-11H2,1H3,(H,30,33)/t18-,20+,21-,24-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-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-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90443275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).