N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide

C16H16ClN3O2 — CID 124882769

IUPACN-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide
SMILESCNc1cc(C(=O)N[C@H]2CCOc3c(Cl)cccc32)ccn1
InChIInChI=1S/C16H16ClN3O2/c1-18-14-9-10(5-7-19-14)16(21)20-13-6-8-22-15-11(13)3-2-4-12(15)17/h2-5,7,9,13H,6,8H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyBCCHDMSIDXRNEX-ZDUSSCGKSA-N
MW317.78 g/mol
LogP3.03
Rot. Bonds3

About N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide

N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide (PubChem CID 124882769) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide
PubChem CID124882769
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC NameN-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide
SMILESCNc1cc(C(=O)N[C@H]2CCOc3c(Cl)cccc32)ccn1
InChIInChI=1S/C16H16ClN3O2/c1-18-14-9-10(5-7-19-14)16(21)20-13-6-8-22-15-11(13)3-2-4-12(15)17/h2-5,7,9,13H,6,8H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyBCCHDMSIDXRNEX-ZDUSSCGKSA-N
XLogP3.03
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide?
The IUPAC name of N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide (CID 124882769) is N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide is CNc1cc(C(=O)N[C@H]2CCOc3c(Cl)cccc32)ccn1.
What is the InChIKey of N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide?
The InChIKey is BCCHDMSIDXRNEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-18-14-9-10(5-7-19-14)16(21)20-13-6-8-22-15-11(13)3-2-4-12(15)17/h2-5,7,9,13H,6,8H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide?
N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(methylamino)pyridine-4-carboxamide is sourced from PubChem (CID 124882769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).