tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate

C20H26ClF2N5O2 — CID 172626580

IUPACtert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCCN(c2cc(Cl)ncc2-c2cnn(C(F)F)c2)C1
InChIInChI=1S/C20H26ClF2N5O2/c1-19(2,3)30-18(29)26-20(4)6-5-7-27(12-20)15-8-16(21)24-10-14(15)13-9-25-28(11-13)17(22)23/h8-11,17H,5-7,12H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyDYMQPYRCQLFALK-FQEVSTJZSA-N
MW441.91 g/mol
LogP4.88
Rot. Bonds4

About tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate (PubChem CID 172626580) has the molecular formula C20H26ClF2N5O2 and a molecular weight of 441.91 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate
PubChem CID172626580
Molecular FormulaC20H26ClF2N5O2
Molecular Weight441.91 g/mol
Exact Mass441.17
IUPAC Nametert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCCN(c2cc(Cl)ncc2-c2cnn(C(F)F)c2)C1
InChIInChI=1S/C20H26ClF2N5O2/c1-19(2,3)30-18(29)26-20(4)6-5-7-27(12-20)15-8-16(21)24-10-14(15)13-9-25-28(11-13)17(22)23/h8-11,17H,5-7,12H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyDYMQPYRCQLFALK-FQEVSTJZSA-N
XLogP4.88
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate (CID 172626580) is tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C)CCCN(c2cc(Cl)ncc2-c2cnn(C(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate?
The InChIKey is DYMQPYRCQLFALK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26ClF2N5O2/c1-19(2,3)30-18(29)26-20(4)6-5-7-27(12-20)15-8-16(21)24-10-14(15)13-9-25-28(11-13)17(22)23/h8-11,17H,5-7,12H2,1-4H3,(H,26,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate has a molecular weight of 441.91 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 172626580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).