6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide

C26H29ClF3N7O2 — CID 58227868

IUPAC6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(N[C@@H]3CCCNC3)ccc12
InChIInChI=1S/C26H29ClF3N7O2/c27-19-4-5-20-18(3-6-22(36-20)35-17-2-1-7-31-14-17)23(19)24(38)32-15-21(37-8-10-39-11-9-37)16-12-33-25(34-13-16)26(28,29)30/h3-6,12-13,17,21,31H,1-2,7-11,14-15H2,(H,32,38)(H,35,36)/t17-,21?/m1/s1
InChIKeyVBVAZTJSBNSHNM-OQHSHRKDSA-N
MW564.01 g/mol
LogP3.66
Rot. Bonds7

About 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide

6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide (PubChem CID 58227868) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide
PubChem CID58227868
Molecular FormulaC26H29ClF3N7O2
Molecular Weight564.01 g/mol
Exact Mass563.20
IUPAC Name6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide
SMILESO=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(N[C@@H]3CCCNC3)ccc12
InChIInChI=1S/C26H29ClF3N7O2/c27-19-4-5-20-18(3-6-22(36-20)35-17-2-1-7-31-14-17)23(19)24(38)32-15-21(37-8-10-39-11-9-37)16-12-33-25(34-13-16)26(28,29)30/h3-6,12-13,17,21,31H,1-2,7-11,14-15H2,(H,32,38)(H,35,36)/t17-,21?/m1/s1
InChIKeyVBVAZTJSBNSHNM-OQHSHRKDSA-N
XLogP3.66
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.01
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide (CID 58227868) is 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(N[C@@H]3CCCNC3)ccc12.
What is the InChIKey of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide?
The InChIKey is VBVAZTJSBNSHNM-OQHSHRKDSA-N. The full InChI is InChI=1S/C26H29ClF3N7O2/c27-19-4-5-20-18(3-6-22(36-20)35-17-2-1-7-31-14-17)23(19)24(38)32-15-21(37-8-10-39-11-9-37)16-12-33-25(34-13-16)26(28,29)30/h3-6,12-13,17,21,31H,1-2,7-11,14-15H2,(H,32,38)(H,35,36)/t17-,21?/m1/s1.
What are the key properties of 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide?
6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide has a molecular weight of 564.01 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[[(3R)-piperidin-3-yl]amino]quinoline-5-carboxamide is sourced from PubChem (CID 58227868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).