tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C26H35F2N5O3 — CID 77179880

IUPACtert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(Oc1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1)C1CCNCC1
InChIInChI=1S/C26H35F2N5O3/c1-16(17-7-9-29-10-8-17)35-19-12-30-24(31-13-19)33-14-21(20-11-18(27)5-6-22(20)28)23(15-33)32-25(34)36-26(2,3)4/h5-6,11-13,16-17,21,23,29H,7-10,14-15H2,1-4H3,(H,32,34)
InChIKeyOJHPJEJJTLOMSI-UHFFFAOYSA-N
MW503.59 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 77179880) has the molecular formula C26H35F2N5O3 and a molecular weight of 503.59 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID77179880
Molecular FormulaC26H35F2N5O3
Molecular Weight503.59 g/mol
Exact Mass503.27
IUPAC Nametert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(Oc1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1)C1CCNCC1
InChIInChI=1S/C26H35F2N5O3/c1-16(17-7-9-29-10-8-17)35-19-12-30-24(31-13-19)33-14-21(20-11-18(27)5-6-22(20)28)23(15-33)32-25(34)36-26(2,3)4/h5-6,11-13,16-17,21,23,29H,7-10,14-15H2,1-4H3,(H,32,34)
InChIKeyOJHPJEJJTLOMSI-UHFFFAOYSA-N
XLogP4.02
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-piperidin-4-ylethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 66695999
tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 87111022
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123676465
methyl 2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 144535297
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[1-[1-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123809317
tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 123356918
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179874
tert-butyl N-[1-(4-carbamoyl-5-hydroxypyrimidin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 66692513
4-[(1S)-1-[2-[(3S,4R)-3-(2,5-difluorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylic acid
CID 154203258
tert-butyl N-[1-[5-[1-[1-[3-(1-cyclopropyl-1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 77179949
tert-butyl N-[(3R,4S)-1-(5-cyanopyrazin-2-yl)-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 66742614
ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate
CID 66693223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 77179880) is tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CC(Oc1cnc(N2CC(NC(=O)OC(C)(C)C)C(c3cc(F)ccc3F)C2)nc1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is OJHPJEJJTLOMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N5O3/c1-16(17-7-9-29-10-8-17)35-19-12-30-24(31-13-19)33-14-21(20-11-18(27)5-6-22(20)28)23(15-33)32-25(34)36-26(2,3)4/h5-6,11-13,16-17,21,23,29H,7-10,14-15H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 503.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 77179880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).