tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

C34H35F2N5O4 — CID 129244050

IUPACtert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(C1)(F)F)OC2=C(C=C(C=C2)C3=CC(=NC=C3)NC(=O)[C@@H]4C[C@H]4C5=CN=C(C=C5)C6CC6)C#N
InChIInChI=1S/C34H35F2N5O4/c1-33(2,3)45-32(43)41-13-11-29(34(35,36)19-41)44-28-9-7-21(14-24(28)17-37)22-10-12-38-30(15-22)40-31(42)26-16-25(26)23-6-8-27(39-18-23)20-4-5-20/h6-10,12,14-15,18,20,25-26,29H,4-5,11,13,16,19H2,1-3H3,(H,38,40,42)/t25-,26+,29-/m0/s1
InChIKeyHFGPMAJPOOGFBC-HFASVGIHSA-N
MW615.70 g/mol
LogP4.80
Rot. Bonds9

About tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 129244050) has the molecular formula C34H35F2N5O4 and a molecular weight of 615.70 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
PubChem CID129244050
Molecular FormulaC34H35F2N5O4
Molecular Weight615.70 g/mol
Exact Mass615.27
IUPAC Nametert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(C1)(F)F)OC2=C(C=C(C=C2)C3=CC(=NC=C3)NC(=O)[C@@H]4C[C@H]4C5=CN=C(C=C5)C6CC6)C#N
InChIInChI=1S/C34H35F2N5O4/c1-33(2,3)45-32(43)41-13-11-29(34(35,36)19-41)44-28-9-7-21(14-24(28)17-37)22-10-12-38-30(15-22)40-31(42)26-16-25(26)23-6-8-27(39-18-23)20-4-5-20/h6-10,12,14-15,18,20,25-26,29H,4-5,11,13,16,19H2,1-3H3,(H,38,40,42)/t25-,26+,29-/m0/s1
InChIKeyHFGPMAJPOOGFBC-HFASVGIHSA-N
XLogP4.80
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity1140

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 129244050) is tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropyl-3-pyridinyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(C1)(F)F)OC2=C(C=C(C=C2)C3=CC(=NC=C3)NC(=O)[C@@H]4C[C@H]4C5=CN=C(C=C5)C6CC6)C#N.
What is the InChIKey of tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is HFGPMAJPOOGFBC-HFASVGIHSA-N. The full InChI is InChI=1S/C34H35F2N5O4/c1-33(2,3)45-32(43)41-13-11-29(34(35,36)19-41)44-28-9-7-21(14-24(28)17-37)22-10-12-38-30(15-22)40-31(42)26-16-25(26)23-6-8-27(39-18-23)20-4-5-20/h6-10,12,14-15,18,20,25-26,29H,4-5,11,13,16,19H2,1-3H3,(H,38,40,42)/t25-,26+,29-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 615.70 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-cyano-4-[2-[[(1R,2R)-2-(6-cyclopropylpyridin-3-yl)cyclopropanecarbonyl]amino]pyridin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 129244050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).