4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

C23H20ClF6N7O2 — CID 59013781

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESNc1nccc(COc2ccc(Cl)nc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H20ClF6N7O2/c24-18-2-1-17(39-12-15-3-4-32-20(31)33-15)19(35-18)36-5-7-37(8-6-36)21(38)34-16-10-13(22(25,26)27)9-14(11-16)23(28,29)30/h1-4,9-11H,5-8,12H2,(H,34,38)(H2,31,32,33)
InChIKeyFCXPATQIQDGARD-UHFFFAOYSA-N
MW575.90 g/mol
LogP5.08
Rot. Bonds5

About 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 59013781) has the molecular formula C23H20ClF6N7O2 and a molecular weight of 575.90 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID59013781
Molecular FormulaC23H20ClF6N7O2
Molecular Weight575.90 g/mol
Exact Mass575.13
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESNc1nccc(COc2ccc(Cl)nc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H20ClF6N7O2/c24-18-2-1-17(39-12-15-3-4-32-20(31)33-15)19(35-18)36-5-7-37(8-6-36)21(38)34-16-10-13(22(25,26)27)9-14(11-16)23(28,29)30/h1-4,9-11H,5-8,12H2,(H,34,38)(H2,31,32,33)
InChIKeyFCXPATQIQDGARD-UHFFFAOYSA-N
XLogP5.08
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.90
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 134154523
CID 134154523
CID 78320603
CID 78320603
CID 78320924
CID 78320924
CID 78320926
CID 78320926
CID 78321237
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CID 78321561
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CID 78321563
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CID 90330926
CID 90330926

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 59013781) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is Nc1nccc(COc2ccc(Cl)nc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is FCXPATQIQDGARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N7O2/c24-18-2-1-17(39-12-15-3-4-32-20(31)33-15)19(35-18)36-5-7-37(8-6-36)21(38)34-16-10-13(22(25,26)27)9-14(11-16)23(28,29)30/h1-4,9-11H,5-8,12H2,(H,34,38)(H2,31,32,33).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 575.90 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 59013781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).