tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate

C34H46F2N6O4 — CID 159248764

IUPACtert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@H](CC(=O)OC(C)(C)C)[C@@H](c5ccc(F)cc5F)C4)nc3)CC2)n1
InChIInChI=1S/C34H46F2N6O4/c1-21(2)31-39-33(46-40-31)41-12-9-23(10-13-41)22(3)11-14-44-26-17-37-32(38-18-26)42-19-24(15-30(43)45-34(4,5)6)28(20-42)27-8-7-25(35)16-29(27)36/h7-8,16-18,21-24,28H,9-15,19-20H2,1-6H3/t22-,24+,28+/m1/s1
InChIKeyKVACCIJTCJIKJO-FUCNBRFFSA-N
MW640.78 g/mol
LogP6.53
Rot. Bonds11

About tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate

tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate (PubChem CID 159248764) has the molecular formula C34H46F2N6O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate
PubChem CID159248764
Molecular FormulaC34H46F2N6O4
Molecular Weight640.78 g/mol
Exact Mass640.35
IUPAC Nametert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@H](CC(=O)OC(C)(C)C)[C@@H](c5ccc(F)cc5F)C4)nc3)CC2)n1
InChIInChI=1S/C34H46F2N6O4/c1-21(2)31-39-33(46-40-31)41-12-9-23(10-13-41)22(3)11-14-44-26-17-37-32(38-18-26)42-19-24(15-30(43)45-34(4,5)6)28(20-42)27-8-7-25(35)16-29(27)36/h7-8,16-18,21-24,28H,9-15,19-20H2,1-6H3/t22-,24+,28+/m1/s1
InChIKeyKVACCIJTCJIKJO-FUCNBRFFSA-N
XLogP6.53
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-(2,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 147137011
(3S,4S)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine
CID 46913507
[[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
CID 87071625
(3R,4R)-4-(2,5-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]piperidin-3-amine;4-methylbenzenesulfonic acid
CID 87071741
[(3S,4S)-4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 53491969
tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate
CID 146723406
[[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
CID 87072010
tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[6-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 66606033
1-[4-amino-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-2-one
CID 142710933
(3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 46913701
(3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
CID 162333655
5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 68548914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate (CID 159248764) is tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate is CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@H](CC(=O)OC(C)(C)C)[C@@H](c5ccc(F)cc5F)C4)nc3)CC2)n1.
What is the InChIKey of tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate?
The InChIKey is KVACCIJTCJIKJO-FUCNBRFFSA-N. The full InChI is InChI=1S/C34H46F2N6O4/c1-21(2)31-39-33(46-40-31)41-12-9-23(10-13-41)22(3)11-14-44-26-17-37-32(38-18-26)42-19-24(15-30(43)45-34(4,5)6)28(20-42)27-8-7-25(35)16-29(27)36/h7-8,16-18,21-24,28H,9-15,19-20H2,1-6H3/t22-,24+,28+/m1/s1.
What are the key properties of tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate?
tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate has a molecular weight of 640.78 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4S)-4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 159248764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).