N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide

C24H23FN4O5 — CID 66813411

IUPACN-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide
SMILESCOc1ncc(-c2cccc3c2C[C@H](NC(=O)c2cnc(OC4CCOC4)nc2)CO3)cc1F
InChIInChI=1S/C24H23FN4O5/c1-31-23-20(25)7-14(9-26-23)18-3-2-4-21-19(18)8-16(12-33-21)29-22(30)15-10-27-24(28-11-15)34-17-5-6-32-13-17/h2-4,7,9-11,16-17H,5-6,8,12-13H2,1H3,(H,29,30)/t16-,17?/m0/s1
InChIKeyPNWCXXSZYISFFM-BHWOMJMDSA-N
MW466.47 g/mol
LogP2.59
Rot. Bonds6

About N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide

N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide (PubChem CID 66813411) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide
PubChem CID66813411
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC NameN-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide
SMILESCOc1ncc(-c2cccc3c2C[C@H](NC(=O)c2cnc(OC4CCOC4)nc2)CO3)cc1F
InChIInChI=1S/C24H23FN4O5/c1-31-23-20(25)7-14(9-26-23)18-3-2-4-21-19(18)8-16(12-33-21)29-22(30)15-10-27-24(28-11-15)34-17-5-6-32-13-17/h2-4,7,9-11,16-17H,5-6,8,12-13H2,1H3,(H,29,30)/t16-,17?/m0/s1
InChIKeyPNWCXXSZYISFFM-BHWOMJMDSA-N
XLogP2.59
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide (CID 66813411) is N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide is COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2cnc(OC4CCOC4)nc2)CO3)cc1F.
What is the InChIKey of N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide?
The InChIKey is PNWCXXSZYISFFM-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-31-23-20(25)7-14(9-26-23)18-3-2-4-21-19(18)8-16(12-33-21)29-22(30)15-10-27-24(28-11-15)34-17-5-6-32-13-17/h2-4,7,9-11,16-17H,5-6,8,12-13H2,1H3,(H,29,30)/t16-,17?/m0/s1.
What are the key properties of N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide?
N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide has a molecular weight of 466.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-2-(oxolan-3-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 66813411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).