(3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile

C31H34FN7OS — CID 90420588

IUPAC(3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC[C@H](C#N)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C31H34FN7OS/c1-3-26-30(36(2)31-35-27(20-41-31)23-4-7-25(32)8-5-23)39-18-24(6-9-28(39)34-26)22-11-13-37(14-12-22)19-29(40)38-15-10-21(16-33)17-38/h4-9,18,20-22H,3,10-15,17,19H2,1-2H3/t21-/m1/s1
InChIKeyQULNITYBVBSFDN-OAQYLSRUSA-N
MW571.73 g/mol
LogP5.48
Rot. Bonds7

About (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile

(3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile (PubChem CID 90420588) has the molecular formula C31H34FN7OS and a molecular weight of 571.73 g/mol. Its IUPAC name is (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile
PubChem CID90420588
Molecular FormulaC31H34FN7OS
Molecular Weight571.73 g/mol
Exact Mass571.25
IUPAC Name(3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile
SMILESCCc1nc2ccc(C3CCN(CC(=O)N4CC[C@H](C#N)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C31H34FN7OS/c1-3-26-30(36(2)31-35-27(20-41-31)23-4-7-25(32)8-5-23)39-18-24(6-9-28(39)34-26)22-11-13-37(14-12-22)19-29(40)38-15-10-21(16-33)17-38/h4-9,18,20-22H,3,10-15,17,19H2,1-2H3/t21-/m1/s1
InChIKeyQULNITYBVBSFDN-OAQYLSRUSA-N
XLogP5.48
TPSA80.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile (CID 90420588) is (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile is CCc1nc2ccc(C3CCN(CC(=O)N4CC[C@H](C#N)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile?
The InChIKey is QULNITYBVBSFDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34FN7OS/c1-3-26-30(36(2)31-35-27(20-41-31)23-4-7-25(32)8-5-23)39-18-24(6-9-28(39)34-26)22-11-13-37(14-12-22)19-29(40)38-15-10-21(16-33)17-38/h4-9,18,20-22H,3,10-15,17,19H2,1-2H3/t21-/m1/s1.
What are the key properties of (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile?
(3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile has a molecular weight of 571.73 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]acetyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 90420588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).