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

C20H26ClF2N5O2 — CID 172626714

IUPACtert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
SMILESC[C@@H]1CN(c2cc(Cl)ncc2-c2cnn(C(F)F)c2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26ClF2N5O2/c1-12-10-27(6-5-15(12)26-19(29)30-20(2,3)4)16-7-17(21)24-9-14(16)13-8-25-28(11-13)18(22)23/h7-9,11-12,15,18H,5-6,10H2,1-4H3,(H,26,29)/t12-,15-/m1/s1
InChIKeyRRDPPEQOILEQFD-IUODEOHRSA-N
MW441.91 g/mol
LogP4.73
Rot. Bonds4

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

tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate (PubChem CID 172626714) has the molecular formula C20H26ClF2N5O2 and a molecular weight of 441.91 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
PubChem CID172626714
Molecular FormulaC20H26ClF2N5O2
Molecular Weight441.91 g/mol
Exact Mass441.17
IUPAC Nametert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
SMILESC[C@@H]1CN(c2cc(Cl)ncc2-c2cnn(C(F)F)c2)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26ClF2N5O2/c1-12-10-27(6-5-15(12)26-19(29)30-20(2,3)4)16-7-17(21)24-9-14(16)13-8-25-28(11-13)18(22)23/h7-9,11-12,15,18H,5-6,10H2,1-4H3,(H,26,29)/t12-,15-/m1/s1
InChIKeyRRDPPEQOILEQFD-IUODEOHRSA-N
XLogP4.73
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 ≤ 54.73
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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Related Compounds

tert-butyl N-[(3R,4S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626334
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate
CID 172626580
tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
CID 172626872
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626579
tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
CID 172626995
tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626587
tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626775
tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626558
tert-butyl N-[(3S)-1-[2-chloro-5-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626280
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
CID 176977220
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate (CID 172626714) is tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate is C[C@@H]1CN(c2cc(Cl)ncc2-c2cnn(C(F)F)c2)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate?
The InChIKey is RRDPPEQOILEQFD-IUODEOHRSA-N. The full InChI is InChI=1S/C20H26ClF2N5O2/c1-12-10-27(6-5-15(12)26-19(29)30-20(2,3)4)16-7-17(21)24-9-14(16)13-8-25-28(11-13)18(22)23/h7-9,11-12,15,18H,5-6,10H2,1-4H3,(H,26,29)/t12-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate has a molecular weight of 441.91 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 172626714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).