trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

C24H22FN5O2 — CID 177212516

IUPACtrans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ncc(C#Cc2ccc(N3CCOCC3)cn2)c2cc(NC(=O)[C@H]3C[C@@H]3F)ncc12
InChIInChI=1S/C24H22FN5O2/c1-15-21-14-28-23(29-24(31)20-10-22(20)25)11-19(21)16(12-26-15)2-3-17-4-5-18(13-27-17)30-6-8-32-9-7-30/h4-5,11-14,20,22H,6-10H2,1H3,(H,28,29,31)/t20-,22-/m0/s1
InChIKeyURXORPKICKCANR-UNMCSNQZSA-N
MW431.47 g/mol
LogP2.87
Rot. Bonds3

About trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 177212516) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
PubChem CID177212516
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Nametrans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ncc(C#Cc2ccc(N3CCOCC3)cn2)c2cc(NC(=O)[C@H]3C[C@@H]3F)ncc12
InChIInChI=1S/C24H22FN5O2/c1-15-21-14-28-23(29-24(31)20-10-22(20)25)11-19(21)16(12-26-15)2-3-17-4-5-18(13-27-17)30-6-8-32-9-7-30/h4-5,11-14,20,22H,6-10H2,1H3,(H,28,29,31)/t20-,22-/m0/s1
InChIKeyURXORPKICKCANR-UNMCSNQZSA-N
XLogP2.87
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (CID 177212516) is trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is Cc1ncc(C#Cc2ccc(N3CCOCC3)cn2)c2cc(NC(=O)[C@H]3C[C@@H]3F)ncc12.
What is the InChIKey of trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is URXORPKICKCANR-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-15-21-14-28-23(29-24(31)20-10-22(20)25)11-19(21)16(12-26-15)2-3-17-4-5-18(13-27-17)30-6-8-32-9-7-30/h4-5,11-14,20,22H,6-10H2,1H3,(H,28,29,31)/t20-,22-/m0/s1.
What are the key properties of trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?
trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-fluoro-N-[8-methyl-5-[2-(5-morpholin-4-yl-2-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 177212516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).