(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C28H26ClF3N6O5 — CID 166125006

IUPAC(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1CN(C(N)=O)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C28H26ClF3N6O5/c1-13-11-37(27(33)41)7-6-28(13,32)17-8-14(29)10-34-25(17)42-15-9-18(26(39)40)38(12-15)24-21-20(35-23(36-24)22(30)31)16-4-2-3-5-19(16)43-21/h2-5,8,10,13,15,18,22H,6-7,9,11-12H2,1H3,(H2,33,41)(H,39,40)/t13-,15-,18-,28+/m0/s1
InChIKeySHDHKNFHZBVDSR-QKRRBDQUSA-N
MW619.00 g/mol
LogP5.06
Rot. Bonds6

About (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 166125006) has the molecular formula C28H26ClF3N6O5 and a molecular weight of 619.00 g/mol. Its IUPAC name is (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID166125006
Molecular FormulaC28H26ClF3N6O5
Molecular Weight619.00 g/mol
Exact Mass618.16
IUPAC Name(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1CN(C(N)=O)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C28H26ClF3N6O5/c1-13-11-37(27(33)41)7-6-28(13,32)17-8-14(29)10-34-25(17)42-15-9-18(26(39)40)38(12-15)24-21-20(35-23(36-24)22(30)31)16-4-2-3-5-19(16)43-21/h2-5,8,10,13,15,18,22H,6-7,9,11-12H2,1H3,(H2,33,41)(H,39,40)/t13-,15-,18-,28+/m0/s1
InChIKeySHDHKNFHZBVDSR-QKRRBDQUSA-N
XLogP5.06
TPSA147.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.00
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 166125006) is (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is C[C@H]1CN(C(N)=O)CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1.
What is the InChIKey of (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is SHDHKNFHZBVDSR-QKRRBDQUSA-N. The full InChI is InChI=1S/C28H26ClF3N6O5/c1-13-11-37(27(33)41)7-6-28(13,32)17-8-14(29)10-34-25(17)42-15-9-18(26(39)40)38(12-15)24-21-20(35-23(36-24)22(30)31)16-4-2-3-5-19(16)43-21/h2-5,8,10,13,15,18,22H,6-7,9,11-12H2,1H3,(H2,33,41)(H,39,40)/t13-,15-,18-,28+/m0/s1.
What are the key properties of (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 619.00 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166125006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).