N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

C27H29F2N5O4 — CID 139385195

IUPACN-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
SMILES[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])c(F)c(-c2cc3cnc(N[C@@H]4COC[C@@H]4NC(=O)C=C)cc3c(NCC3CC3)n2)c1F
InChIInChI=1S/C27H29F2N5O4/c1-4-23(35)33-19-13-38-12-18(19)32-22-8-16-15(11-30-22)7-17(34-27(16)31-10-14-5-6-14)24-25(28)20(36-2)9-21(37-3)26(24)29/h4,7-9,11,14,18-19H,1,5-6,10,12-13H2,2-3H3,(H,30,32)(H,31,34)(H,33,35)/t18-,19+/m1/s1/i2D3,3D3
InChIKeyHBLSUPKFELCWBU-OUZZMSHJSA-N
MW531.59 g/mol
LogP3.90
Rot. Bonds12

About N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 139385195) has the molecular formula C27H29F2N5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID139385195
Molecular FormulaC27H29F2N5O4
Molecular Weight531.59 g/mol
Exact Mass531.26
IUPAC NameN-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide
SMILES[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])c(F)c(-c2cc3cnc(N[C@@H]4COC[C@@H]4NC(=O)C=C)cc3c(NCC3CC3)n2)c1F
InChIInChI=1S/C27H29F2N5O4/c1-4-23(35)33-19-13-38-12-18(19)32-22-8-16-15(11-30-22)7-17(34-27(16)31-10-14-5-6-14)24-25(28)20(36-2)9-21(37-3)26(24)29/h4,7-9,11,14,18-19H,1,5-6,10,12-13H2,2-3H3,(H,30,32)(H,31,34)(H,33,35)/t18-,19+/m1/s1/i2D3,3D3
InChIKeyHBLSUPKFELCWBU-OUZZMSHJSA-N
XLogP3.90
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide (CID 139385195) is N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])c(F)c(-c2cc3cnc(N[C@@H]4COC[C@@H]4NC(=O)C=C)cc3c(NCC3CC3)n2)c1F.
What is the InChIKey of N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is HBLSUPKFELCWBU-OUZZMSHJSA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-4-23(35)33-19-13-38-12-18(19)32-22-8-16-15(11-30-22)7-17(34-27(16)31-10-14-5-6-14)24-25(28)20(36-2)9-21(37-3)26(24)29/h4,7-9,11,14,18-19H,1,5-6,10,12-13H2,2-3H3,(H,30,32)(H,31,34)(H,33,35)/t18-,19+/m1/s1/i2D3,3D3.
What are the key properties of N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 531.59 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[5-(cyclopropylmethylamino)-7-[2,6-difluoro-3,5-bis(trideuteriomethoxy)phenyl]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 139385195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).