1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C35H35FN6O2S — CID 169133915

IUPAC1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3ccc(F)cc3OC(C)C)cn2)C1
InChIInChI=1S/C35H35FN6O2S/c1-5-31(43)41-12-8-26(20-41)42-19-24(17-38-42)34-32(27-7-6-25(36)15-30(27)44-21(2)3)35-28(10-13-45-35)33(39-34)22-14-23-18-40(4)11-9-29(23)37-16-22/h5-7,10,13-17,19,21,26H,1,8-9,11-12,18,20H2,2-4H3/t26-/m0/s1
InChIKeyQFJUYZIUFYVCNE-SANMLTNESA-N
MW622.77 g/mol
LogP6.76
Rot. Bonds7

About 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169133915) has the molecular formula C35H35FN6O2S and a molecular weight of 622.77 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID169133915
Molecular FormulaC35H35FN6O2S
Molecular Weight622.77 g/mol
Exact Mass622.25
IUPAC Name1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3ccc(F)cc3OC(C)C)cn2)C1
InChIInChI=1S/C35H35FN6O2S/c1-5-31(43)41-12-8-26(20-41)42-19-24(17-38-42)34-32(27-7-6-25(36)15-30(27)44-21(2)3)35-28(10-13-45-35)33(39-34)22-14-23-18-40(4)11-9-29(23)37-16-22/h5-7,10,13-17,19,21,26H,1,8-9,11-12,18,20H2,2-4H3/t26-/m0/s1
InChIKeyQFJUYZIUFYVCNE-SANMLTNESA-N
XLogP6.76
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 56.76
H-Bond Donors ≤ 50
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 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169133915) is 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2cc(-c3nc(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3ccc(F)cc3OC(C)C)cn2)C1.
What is the InChIKey of 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QFJUYZIUFYVCNE-SANMLTNESA-N. The full InChI is InChI=1S/C35H35FN6O2S/c1-5-31(43)41-12-8-26(20-41)42-19-24(17-38-42)34-32(27-7-6-25(36)15-30(27)44-21(2)3)35-28(10-13-45-35)33(39-34)22-14-23-18-40(4)11-9-29(23)37-16-22/h5-7,10,13-17,19,21,26H,1,8-9,11-12,18,20H2,2-4H3/t26-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 622.77 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169133915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).