N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

C23H27F3N4O3 — CID 70695045

IUPACN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)CC1
InChIInChI=1S/C23H27F3N4O3/c1-29-8-10-30(11-9-29)19-3-2-4-20-18(19)13-17(15-33-20)28-22(31)16-5-6-21(27-14-16)32-12-7-23(24,25)26/h2-6,14,17H,7-13,15H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyNPIKEZWFBYZTMG-KRWDZBQOSA-N
MW464.49 g/mol
LogP2.90
Rot. Bonds6

About N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 70695045) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID70695045
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC NameN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)CC1
InChIInChI=1S/C23H27F3N4O3/c1-29-8-10-30(11-9-29)19-3-2-4-20-18(19)13-17(15-33-20)28-22(31)16-5-6-21(27-14-16)32-12-7-23(24,25)26/h2-6,14,17H,7-13,15H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyNPIKEZWFBYZTMG-KRWDZBQOSA-N
XLogP2.90
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 70695045) is N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)CC1.
What is the InChIKey of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is NPIKEZWFBYZTMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-29-8-10-30(11-9-29)19-3-2-4-20-18(19)13-17(15-33-20)28-22(31)16-5-6-21(27-14-16)32-12-7-23(24,25)26/h2-6,14,17H,7-13,15H2,1H3,(H,28,31)/t17-/m0/s1.
What are the key properties of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 70695045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).