6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

C23H29Cl2FN6O — CID 11995773

IUPAC6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H29Cl2FN6O/c1-2-17-14-31(23-21(25)29-20(12-28-23)22(27)33)9-10-32(17)18-5-7-30(8-6-18)13-15-3-4-16(24)11-19(15)26/h3-4,11-12,17-18H,2,5-10,13-14H2,1H3,(H2,27,33)/t17-/m0/s1
InChIKeyGURSYVJNSKYURQ-KRWDZBQOSA-N
MW495.43 g/mol
LogP3.59
Rot. Bonds6

About 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 11995773) has the molecular formula C23H29Cl2FN6O and a molecular weight of 495.43 g/mol. Its IUPAC name is 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
PubChem CID11995773
Molecular FormulaC23H29Cl2FN6O
Molecular Weight495.43 g/mol
Exact Mass494.18
IUPAC Name6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H29Cl2FN6O/c1-2-17-14-31(23-21(25)29-20(12-28-23)22(27)33)9-10-32(17)18-5-7-30(8-6-18)13-15-3-4-16(24)11-19(15)26/h3-4,11-12,17-18H,2,5-10,13-14H2,1H3,(H2,27,33)/t17-/m0/s1
InChIKeyGURSYVJNSKYURQ-KRWDZBQOSA-N
XLogP3.59
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 11995773) is 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is GURSYVJNSKYURQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29Cl2FN6O/c1-2-17-14-31(23-21(25)29-20(12-28-23)22(27)33)9-10-32(17)18-5-7-30(8-6-18)13-15-3-4-16(24)11-19(15)26/h3-4,11-12,17-18H,2,5-10,13-14H2,1H3,(H2,27,33)/t17-/m0/s1.
What are the key properties of 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 495.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 11995773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).